Materials and Energy Division
Publications 2018, 01-12
[1] Toward Intrinsic Room-Temperature Ferromagnetism in Two-Dimensional Semiconductors.
Chengxi Huang, Junsheng Feng, Fang Wu, Dildar Ahmed, Bing Huang, Hongjun Xiang, Kaiming Deng, Erjun Kan. J. Am. Chem. Soc., 140, 36 (2018).
[2] Well-Dispersed Ruthenium in Mesoporous Crystal TiO2 as an Advanced Electrocatalyst for Hydrogen Evolution Reaction.
Nong, SY; Dong, WJ; Yin, JW; Dong, BW; Lu, Y; Yuan, XT; Wang, X; Bu, KJ; Chen, MY; Jiang, SD; Liu, LM; Sui, ML; Huang, FQ.
J. Am. Chem. Soc., 140, 17 (2018).
[3] A highly stable bifunctional catalyst based on 3D Co(OH)(2)@NCNTs@NF towards overall water-splitting.
Guo, P; Wu, J; Li, XB; Luo, J; Lau, WM; Liu, H; Sun, XL; Liu, LM. Nano Energy, 47, (2018).
[4] Nanoporous Zn-doped Co3O4 sheets with single-unit-cell-wide lateral surfaces for efficient oxygen evolution and water splitting.
Liu, XJ; Xi, W; Li, C; Li, XB; Shi, J; Shen, YL; He, J; Zhang, LH; Xie, L; Sun, XM; Wang, P; Luo, J; Liu, LM; Ding, Y. Nano Energy, 44, (2018).
[5] Tuning defects in oxides at room temperature by lithium reduction.
Ou, G; Xu, YS; Wen, B; Lin, R; Ge, BH; Tang, Y; Liang, YW; Yang, C; Huang, K; Zu, D; Yu, R; Chen, WX; Li, J; Wu, H; Liu, LM; Li, YD.
Nature Communications, 9, 1 (2018).
[6] Prediction of Novel p‐Type Transparent Conductors in Layered Double Perovskites: A First‐Principles Study.
Jian Xu, Jian‐Bo Liu, Jianfeng Wang, Bai‐Xin Liu, Bing Huang. Advanced Functional Materials, 28, 26 (2018).
[7] Phase‐transition induced conversion to photothermal material: Quasi‐metallic WO2. 9 nanorods for solar water evaporation and anticancer photothermal therapy.
Lei Sun, Zhuo Li, Rui Su, Yuanlin Wang, Zhenglin Li, Baosheng Du, Ye Sun, Pengfei Guan, Flemming Besenbacher, Miao Yu.
Angew. Chem. Int. Edit., 57, 33 (2018).
[8] Ice Melting to Release Reactants in Solution Syntheses.
Wei, HH; Huang, K; Zhang, L; Ge, BH; Wang, D; Lang, JL; Ma, JY; Wang, D; Zhang, S; Li, QY; Zhang, RY; Hussain, N; Lei, M; Liu, LM; Wu, H.
Angewandte Chemie International Edition., 57, 13 (2018).
[9] Confined-interface-directed synthesis of Palladium single-atom catalysts on graphene/amorphous carbon.
Xi, JB; Sung, HY; Wang, D; Zhang, ZY; Duan, XM; Xiao, JW; Xiao, F; Liu, LM; Wang, S. Applied Catalysis B: Environmental, 225, (2018)
[10] Inverse Spinel Cobalt–Iron Oxide and N-Doped Graphene Composite as an Efficient and Durable Bifuctional Catalyst for Li–O2 Batteries.
Yudong Gong, Wei Ding, Zhipeng Li, Rui Su, Xiuling Zhang, Jian Wang, Jigang Zhou, Zhiwei Wang, Yihua Gao, Shaoqing Li, Pengfei Guan*, Zidong Wei, Chunwen Sun. ACS Catalysis, 8, 5 (2018).
[11] Origin of stability of two-dimensional perovskites: A first-principles study.
Y. Yang, F. Gao, S. Gao, S.-H. Wei. J. Mater. Chem. A., 6, 30 (2018).
[12] Manipulation of cation combination and configuration of halide double perovskites for solar cell absorbers.
P. Zhang, J. Yang, and S.-H. Wei*; J. Mater. Chem. A., 6, (2018).
[13] Configuration correlation governs slow dynamics of supercooled metallic liquids.
YC Hu, YW Li, Y Yang, PF Guan*, HY Bai, WH Wang. PNAS, 115, 25 (2018).
[14] Ubiquitous spin-orbit coupling in a screw dislocation with high spin coherency.
Lin Hu, Huaqing Huang, Zhengfei Wang, W. Jiang, Xiaojuan Ni, Yinong Zhou, V. Zielasek, M. G. Lagally, Bing Huang, and Feng Liu. Phys. Rev. Lett., 121, 6 (2018).
[15] Revealing the Link between Structural Relaxation and Dynamic Heterogeneity in Glass-Forming Liquids.
L Wang, N Xu, WH Wang, P Guan*. Phys. Rev. Lett., 120, 12 (2018).
[16] Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors".
H.-X. Deng* and S.-H. Wei*. Phys. Rev. Lett., 120, 3 (2018).
[17] Band structure engineering of Cs2AgBiBr6 perovskite through order-disordered transition: A first-principle Study.
J. Yang, P. Zhang, and S.-H. Wei*. J. Phys. Chem. Lett., 9, 1 (2018).
[18] Defects, Adsorbates, and Photoactivity of Rutile TiO2 (110): Insight by First-Principles Calculations.
Bo Wen, Wen-Jin Yi, Annabella Selloni, and Li-Min Liu. J. Phys. Chem. Lett., 9, 18 (2018).
[19] Significantly Enhanced Magnetoresistance in Monolayer WTe2 via Heterojunction Engineering: A First-principles Study.
Lin Hu, Lei Kang, Jinlong Yang, Bing Huang, Feng Liu. Nanoscale, 10, 22231 (2018).
[20] Nanomechanical control of spin current flip using monovacancy graphene;.
S. Z. Wen, F. Gao, C.Y. Yam, and Shiwu Gao. Carbon, 133, (2018).
[21] Unique ion diffusion properties in lead-free halide double perovskites: A first-principles study.
J Xu, JB Liu, BX Liu, B Huang. Journal of Power Sources, 412, 689 (2018).
[22] The linear relationship between diffusivity and crystallization kinetics in a deeply supercooled liquid Ni50Ti50 alloy.
S An, Y Li, J Li, S Zhao, B Liu, P Guan*. Acta Materialia, 152, (2018).
[23] Common mechanism for controlling polymorph selection during crystallization in supercooled metallic liquids;
Simin An , Rui Su , Yuan-Chao Hu , Jianbo Liu, Yong Yang , Baixin Liu , Pengfei Guan. Acta Materialia, 161, (2018).
[24] Tunable dipole and carrier mobility for a few layer Janus MoSSe structure.
Yin, WJ; Wen, B; Nie, GZ; Wei, XL; Liu, LM. J. Mater. Chem. C., 6, 7 (2018).
[25] Hexagonal M2C3 (M = As, Sb, and Bi) monolayers: new functional materials with desirable band gaps and ultrahigh carrier mobility.
Peng-Fei Liu, Tao Bo, Zhifeng Liu, Olle Eriksson, Fangwei Wang, Jijun Zhao, Bao-Tian Wang. J. Mater. Chem. C., 6, (2018).
[26] Design of n-type transparent conducting oxides: The case of transition metal doping in In2O3.
J. Xu, J. B. Liu*, S. Li, L. Kang, L. Hu, J. F. Wang, B.-X. Liu, S.-H. Wei*, and B Huang*. Adv. Electronic Mater., 4, 3 (2018)
[27] Optical properties and applications for MoS2-Sb2Te3-MoS2 heterostructure materials.
Liu, WJ; Zhu, YN; Liu, ML; Wen, B; Fang, SB; Teng, H; Lei, M; Liu, LM; Wei, ZY. Photonics Research, 6, 3 (2018).
[28] Origin of charge compensation and its effect on the stability of oxide cathodes for Li-ion batteries: The case of orthosilicates.
P. Zhang and S.-H. Wei*. Electrochimica Acta, 270, (2018).
[29] Uranyl/12-crown-4 Ether Complexes and Derivatives: Structural Characterization and Isomeric Differentiation.
J.-W. Jian, S.-X. Hu, W.-L. Li, M. J. van Stipdonk, J. Martens, G. Berden, J. Oomens, J. Li, J. K. Gibson. Inorg. Chem., 57, 7 (2018).
[30] Crystal Structures and Electronic Properties of Oxygen-rich Titanium Oxides at High Pressure.
X. Zhong, L.-H. Yang, X. Qu, Y.-C. Wang, J.-H. Yang, and Y.-M. Ma. Inorg. Chem., 57, 6 (2018).
[31] Removal of A-Site Alkali and Alkaline Earth Metal Cations in KBe2BO3F2-Type Layered Structures To Enhance the Deep-Ultraviolet Nonlinear Optical Capability.
Lei Kang, Zheshuai Lin, Feng Liu, Bing Huang. Inorg. Chem., 57, 17 (2018).
[32] Cyano-Based Materials with Giant Optical Anisotropy and Second Harmonic-Generation Effect.
Lei Kang, Zheshuai Lin, Feng Liu, Bing Huang. Inorg. Chem., 57, 23 (2018).
[33] Periodic Trends in Actinyl Thio-Crown Ether Complexes.
S.-X. Hu, J.-J. Liu, J. K. Gibson, J. Li. Inorg. Chem., 57, 5 (2018).
[34] Confining Gold Nanoclusters in Highly Defective Graphitic Layers to Enhance the Methanol Electrooxidation Reaction.
Z Mao, H Hu, R Su, P Liu, Y Li, W Zhang, X Zhao, J Guo, P Guan*, G Qin. ChemCatChem, 10, 1 (2018).
[35] Stability and Electronic Properties of Rocksalt (CdO)n, (SrO)n, and (BaO)n Nanoparticles.
M. Chen, M. Vasiliu, S.-X. Hu, D. A. Dixon. J. Phys. Chem. C,, 10.1021/acs.jpcc.8b07184, (2018).
[36] Interface engineering of graphene/CH3NH3PbI3 heterostructure for novel p-i-n structural perovskites solar cells.
Y.-H. Cao, Z.-Y. Deng, J.-T. Bai, S.-H. Wei,* and H.-J. Feng,*. J. Phys. Chem. C., 122, 30 (2018).
[37] Pd-PdO Interface as Active Site for HCOOH Selective Dehydrogenation at Ambient Condition.
Lv, Q; Meng, QL; Liu, WW; Sun, N; Jiang, K; Ma, LP; Peng, ZQ; Cai, WB; Liu, CP; Ge, JJ; Liu, LM; Xing, W. J. Phys. Chem. C., 122, 4 (2018).
[38] Improved Electrocatalytic Performance in Overall Water Splitting with Rational Design of Hierarchical Co3O4@ NiFe Layered Double Hydroxide Core-Shell Nanostructure.
Wang, SP; Wu, J; Yin, JW; Hu, Q; Geng, DS; Liu, LM. ChemElectroChem, 5, 10 (2018).
[39] Strain induced electronic structure variation in methyl-ammonium lead iodide perovskite.
Zhang, L; Geng, W; Tong, CJ; Chen, XG; Cao, TF; Chen, MY. Scientific Reports, 8, (2018).
[40] Electronic structure and photoabsorption of Ti3+ ions in reduced anatase and rutile TiO2.
Bo Wen,Qunqing Hao,Wen-Jin Yin,Le Zhang, Zhiqiang Wang, Tianjun Wang, Chuanyao Zhou, Annabella Selloni, Xueming Yang and Li-Min Liu. Phys. Chem. Chem. Phys., 26, (2018).
[41] Theoretical studies on the oxidation states and electronic structures of actinide-borides: AnB12 (An = Th–Cm) clusters.
S.-X. Hu, M. Chen, and B. Ao. Phys. Chem. Chem. Phys., DOI: 10.1039/C8CP02561D., (2018).
[42] Pseudo Dirac nodal sphere semimetal.
J Wang, Y Liu, KH Jin, X Sui, L Zhang, W Duan, F Liu, B Huang. Phys. Rev. B., 98, 20 (2018).
[43] Ultrasmall nanoparticles inducing order-to-disorder transition.
Simin An, Rui Su, Shuai Zhao, Jianbo Liu, Baixin Liu, Pengfei Guan. Phys. Rev. B., 98, 13 (2018).
[44] Influences of defects on thermoelectricity in SnSe: A comprehensive theoretical study.
Y. Zhou, W. Li, M. Wu, L.-D. Zhao, J. He, X. Gong, S.-H. Wei,* and L. Huang*. Phys. Rev. B., 97, 24 (2018).
[45] Two Novel Deep‐Ultraviolet Nonlinear Optical Crystals with Shorter Phase‐Matching Second Harmonic Generation than KBe2BO3F2: A First‐Principles Prediction.
Lei Kang Fei Liang Pifu Gong Zheshuai Lin Feng Liu Bing Huang. Phys. Status Solidi RRL, 28, 1800276 (2018).
[46] First-principles calculations of water adsorption on perfect and defect WO3(001).
Zhang, L; Wen, B; Zhu, YN; Chai, ZW; Chen, XG; Chen, MY. Comp. Mater. Sci., 150, (2018).
[47] General structural and dynamic characteristics beneficial to glass-forming ability of Fe-based glass-forming liquids.
N Ren, B Shang, P Guan*, L Hu. Journal of Non-Crystalline Solids, 481, (2018).
[48] Electronic and magnetic properties of transition metal decorated monolayer GaS.
Heng-Fu Lin, Li-Min Liu, Jijun Zhao. Physica E: Low-dimensional Systems and Nanostructures, 101, (2018).
[49] First-principles study of alloying effects on fluorine incorporation in AlxGa1-xN alloys.
R. Wang*, W. Tan*, J. Zhang, F. Chen, S.-H. Wei*. J. Phys. D: Appl. Phys., 51, (2018).
[50] Tuning the optical band gap in multi-cations compounds transparent conducting-oxides: The examples of In2ZnO4 and In4Sn3O12.
F. Sabino*, L. N. Oliveira*, S.-H. Wei*, J. Da Silva*. J. Appl. Phys., 123, 5 (2018).
[51] Crown oxygen-doping graphene with embedded main-group metal atoms.
L Wu, Q Wang, C Yang, R Quhe, P Guan*, P Lu. The European Physical Journal B, 91, 2 (2018).
[52] Atomic-ordering-induced quantum phase transition between topological crystalline insulator and Z2 topological insulator.
H.-X. Deng*, Z.-G. Song, S.-S. Li, S.-H. Wei* and J.-W. Luo*. Chin. Phys. Lett., 35, 5 (2018).
[53] Electronic structure and chemical bonding of [AmO2(H2O)n]2+/1+.
S.-X. Hu, H.-T. Liu, J.-J. Liu, P. Zhang, B. Ao. ACS Omega, 10.1021/acsomega.8b01324, (2018).
[54] Band structure engineering and defect control of oxides for energy applications.
H.-X. Deng, J.-W. Luo, S.-H. Wei. Chin. Phys. B., 27, 11 (2018).
[55] Effect of layered water structures on the anomalous transport through nanoscale graphene channels.
S. Chen, A. P. Draude, A. X. C. Nie, H. P. Fang, N. R. Walet, Shiwu Gao, and J. C. Li. J. of Physics Commun., DOI:10.1088/2399-6528/aac2a4, (2018).
[56] Role of thermal expansion heterogeneity in the cryogenic rejuvenation of metallic glasses.
Baoshuang Shang, Pengfei Guan, Jean-Louis Barrat. J. Phys. : Materials, 1, 1 (2018).
[57] Rational Design of Ultrasmall Au Nanoparticles on Fe via Galvanic Replacement Under −60 °C for Efficient Methanol Oxidation Reaction Catalyst.
Shanpeng Wang#, Junwen Yin#, Hehe Wei, Kai Huang, Li-Min Liu, and Hui Wu*. ACS Appl. Energy Mater., DOI: 10.1021/acsaem.8b01494, (2018).
[58] Low-frequency vibrational modes of stable glasses.
Lijin Wang, Andrea Ninarello , Pengfei Guan , Ludovic Berthier , Grzegorz Szamel , and Elijah Flenner. Nat. Commun., arXiv:1804,08765, (2018).
Publications 2017, 01-12
[1] 2D lateral heterostructures of monolayer and bilayer phosphorene.
Lin, Heng-Fu; Liu, Li-Min; Zhao, Jijun*. JOURNAL OF MATERIALS CHEMISTRY C 5, 2291-2300 (2017).
[2] Beyond the electrostatic model: the significant roles of orbital interaction and the dispersion effect in aqueous-pi systems.
Zhao, Rundong; Zhang, Rui-Qin. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 1288-1297 (2017).
[3] Substrate-Induced Synthesis of Nitrogen-Doped Holey Graphene Nanocapsules for Advanced Metal-Free Bifunctional Electrocatalysts.
Zhang, Zheye; Cao, Tengfei; Liu, Shasha; Duan, Xianming; Liu, Li-Min*; Wang, Shuai; Liu, Yunqi. PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION 34, 1600207 (2017).
[4] Structural evolution of FeH4 under high pressure.
Li, Fei; Wang, Dashuai; Du, Henan; Zhou, Dan; Ma, Yanming; Liu, Yanhui*. RSC ADVANCES 7, 12570-12575 (2017).
[5] Earth-Abundant and Non-Toxic SiX (X = S, Se) Monolayers as Highly Efficient Thermoelectric Materials.
Yang, Ji-Hui; Yuan, Qinghong; Deng, Huixiong; Wei, Su-Huai*; Yakobson, Boris I. JOURNAL OF PHYSICAL CHEMISTRY C 121 (1), pp 123–128 (2017).
[6] Formation of New Phases to Improve the Visible-Light Photocatalytic Activity of Tio(2) (B) Via Introducing Alien Elements.
Li, Bai-Hai; Lin, Yun; Wang, Jian-Lin; Zhang, Xue; Wang, Yun-Rui; Jiang, Yu; Li, Ting-Shuai; Liu, Li-Min*; Chen, Liang; Zhang, Wan-Li; Li, Yan-Rong.
JOURNAL OF PHYSICAL CHEMISTRY C 121 (1), pp 52–59 (2017).
[7] Pressure effects on structure and dynamics of metallic glass-forming liquid.
Hu, Yuan-Chao; Guan, Peng-Fei*; Wang, Qing; Yang, Yong; Bai, Hai-Yang; Wang, Wei-Hua. JOURNAL OF CHEMICAL PHYSICS 146(2):024507 (2017).
[8] Understanding Size-Dependent Morphology Transition of Triangular MoS2 Nanoclusters: The Role of Metal Substrate and Sulfur Chemical Potential.
Zhang, Peng*; Kim, Yong-Hyun. JOURNAL OF PHYSICAL CHEMISTRY C 121 (3), pp 1809–1816 (2017).
[9] The nonmonotonous shift of quantum plasmon resonance and plasmon-enhanced photocatalytic activity of gold nanoparticles.
Ding, Si-Jing; Yang, Da-Jie; Li, Jin-Ling; Pan, Gui-Ming; Ma, Liang; Lin, Yong-Jie; Wang, Jia-Hong; Zhou, Li; Feng, Min; Xu, Hongxing; Gao, Shiwu*; Wang, Qu-Quan.
NANOSCALE 9, 3188-3195 (2017).
[10] Phase diagram and superconductivity of compressed zirconium hydrides.
Li, Xiao-Feng; Hu, Zi-Yu*; Huang, Bing*. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19(5):3538-3543 (2017).
[11] First-Principles Study of Novel Two-Dimensional (C4H9NH3)2PbX4 Perovskites for Solar Cell Absorbers.
Wang, Da; Wen, Bo; Zhu, Ya-Nan; Tong, Chuan-Jia; Tang, Zhen-Kun; Liu, Li-Min*. JOURNAL OF PHYSICAL CHEMISTRY LETTERS 8, 878-883 (2017).
[12] Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation.
Zhao, Xin-Gang; Yang, Ji-Hui; Fu, Yuhao; Yang, Dongwen; Xu, Qiaoling; Yu, Liping; Wei, Su-Huai*; Zhang, Lijun. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139(7):2630-2638 (2017).
[13] First Principles Calculations of Electronic Properties on M13Pt42 (M= Al, Ga, In, Mg, Ca, Sr).
Ruan, C. J., Han, L. H., Chen, X., Li, X. C., Zhang, C. F., Lu, P. F. , & Guan, P. F*. JOURNAL OF CLUSTER SCIENCE 28(3): 1749–1759 (2017).
[14] Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the In2O3 and SnO2 systems.
Sabino, Fernando P.; Oliveira, Luiz Nunes; Wei, Su-Huai*; Da Silva, Juarez L. F. JOURNAL OF PHYSICS-CONDENSED MATTER 29 (8): 085501 (2017).
[15] Influence of magnetic ordering and Jahn-Teller distortion on the lithiation process of LiMn2O4.
Liu, Wei-Wei; Wang, Da; Wang, Zhifan; Deng, Jianguo; Lau, Woon-Ming; Zhang, Yanning*. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19: 6481-64826 (2017).
[16] Pentavalent lanthanide nitride-oxides: NPrO and NPrO complexes with N^Pr triple bonds.
Shu-Xian Hu*, Jiwen Jian, Jing Su, Xuan Wu, Jun Li and Mingfei Zhou. CHEMICAL SCIENCE 8: 4035-4043 (2017).
[17] The critical strain-A crossover from stochastic activation to percolation of flow units during stress relaxation in metallic glass.
Wu, Y. C., Wang, B., Hu, Y. C., Lu, Z., Li, Y. Z., Shang, B. S., Wang, W. H., Bai, H. Y. & Guan, P. F*. SCRIPTA MATERIALA 134: 75-79 (2017).
[18] Boosting photoelectrochemical activities of heterostructured photoanodes through interfacial modulation of oxygen vacancies.
Xiaoqiang An, Le Zhang, Bo Wen, Zhenao Gu, Li-Min Liu*, Jiuhui Qu, Huijuan Liu. NANO ENERGY 2, 17111 (2017).
[19] Magnetism in the p-type Monolayer II-VI semiconductors SrS and SrSe.
Heng-Fu Lin, Woon-Ming Lau, Jijun Zhao*. SCIENTIFIC REPORTS 7:45869 (2017).
[20] Simultaneous Ni Doping at Atom Scale in Ceria and Assembling into Well-defined Lotus-like Structure for Enhanced Catalytic Performance.
Qingqing Li, Zhen Huang, Pengfei Guan*, Rui Su, Qi Cao, Yimin Chao, Wei Shen, Junjie Guo, Hualong Xu, and Renchao Che.
ACS APPLIED MATERIALS & INTERFACES 9 (19): 16243–16251 (2017).
[21] Understanding the maximum dynamical heterogeneity during the unfreezing process in metallic glasses.
B. Wang, L. J. Wang, W. H. Wang, H. Y. Bai, X. Q. Gao, M. X. Pan & P. F. Guan*. JOURNAL OF APPLIED PHYSICS 121, 175106 (2017).
[22] Controlling magnetic transiton of monovacancy graphene by shear distortion.
Fei Gao, Shiwu Gao*. SCIENTIFIC REPORTS 7(1):1792 (2017).
[23] Gas sensing in 2D materials.
Shengxue Yang, Chengbao Jiang and Su-huai Wei*. APPLIED PHYSICS REVIEWS 4, 021304 (2017).
[24] Effect of water on the effective Goldschmidt tolerance factor and photoelectric conversion efficiency of organic-inorganic perovskite: insights from first-principles calculations.
Zhen-Kun Tang, Ya-Nan Zhu, Zhi-Feng Xu, Li-Min Liu*. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19(23):14955-14960 (2017).
[25] Bending Strain Engineering of Spin Transport in Quantum Spin Hall Systems.
B. Huang*, K. Jin, B. Cui, F. Zhai, J. W. Mei, and F. Liu. NATURE COMMUNICATIONS 8, 15850 (2017).
[26] Quasiparticle and optical properties of strained stanene and stanine.
Pengfei Lu, Liyuan Wu, Chuanghua Yang, Dan Liang, Ruge Quhe, Pengfei Guan* &Shumin Wang. SCIENTIFIC REPORTS 7:3912 (2017).
[27] Surface evolution of a Pt–Pd–Au electrocatalyst for stable oxygen reduction.
Jian Li, Hui-Ming Yin, Xi-Bo Li, Eiji Okunishi, Yong-Li Shen, Jia He, Zhen-Kun Tang, Wen-XinWang, Emrah Yücelen, Chao Li1, Yue Gong, Lin Gu, Shu Miao, Li-Min Liu*, Jun Luo and Yi Ding.
NATURE ENERGY 2, 17111(2017).
[28] Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases.
Joongoo Kang, Ji-Sang Park, Pauls Stradins, and Su-Huai Wei*. PHYSICAL REVIEW B 96, 045203 (2017).
[29] Carrier providers or carrier killers: the case of Cu defects in CdTe solar cells.
J.-H. Yang, W. K. Metzger, and S.-H. Wei*. APPLIED PHYSICS LETTERS 111(4): 063903 (2017).
[30] CoS nanosheet arrays grown on nickel foam as an excellent OER catalyst.
Pan Guo, Yu-Xuan Wu , Woon-Ming Lau, Hao Liu , Li-Min Liu*. JOURNAL OF ALLOYS AND COMPOUNDS 723: 772-778 (2017).
[31] Tunneling lifetimes of electrons escaping from atoms under a static electric field.
Rundong Zhao, Yanoar Pribadi Sarwono, and Rui-Qin Zhang. THE JOURNAL OF CHEMICAL PHYSICS 147, 064109 (2017).
[32] Origin of tunable band gap in potassium doped few-layer black phosphorous.
S.-W. Kim, H. Jun, H.-J. Kim, J.-H. Choi, S.-H. Wei*, and J.-H. Cho. PHYSCIAL REVIEW B 14 AUG (2017).
[33] Inhomogeneous strain-induced half-metallicity in bent zigzag graphene nanoribbons.
D.-B. Zhang and S.-H. Wei*. NPG COMPUTATIONAL MATERIALS 3:32 (2017).
[34] Screening single-atom catalysts for methane activation:α-Al2O3(0001)-supported Ni.
Fei Gao,Shiwu Gao* and Sheng Meng. PHYSICAL REVIEW MATERIALS 1, 035801 (2017).
[35] Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity.
Feng Peng, Ying Sun, Chris J. Pickard, Richard J. Needs, Qiang Wu, Yanming Ma*. PHYSICAL REVIEW LETTERS 119, 107001 (2017).
[36] Pressure-Stabilized Semiconducting Electrides in Alkaline-Earth- Metal Subnitrides.
Yunwei Zhang, Weikang Wu, Yanchao Wang, Shengyuan A. Yang, Yanming Ma*. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139 (39): 13798–13803 (2017).
[37] A Thermodynamic Model of Diameter- and Temperature-dependent Semiconductor Nanowire Growth.
Xinlei Li, Jun Ni, and Rui-Qin Zhang. SCIENTIFIC REPORTS 7: 15029 (2017).
[38] Intermolecular orbital interaction in π systems.
Rundong Zhao, and Rui-Qin Zhang. MOLECULAR PHYSICS 20 Nov (2017).
[39] Improved projected Green's function approach to electron tunneling lifetime calculations in quantum wells.
Hong-Shuai Tao, Run-Dong Zhao, Yanoar Pridadi Sarwono, Rui-Qin Zhang. PHYSICAL REVIEW B 96, 235428 (2017).
[40] The distribution of excess carriers and their effects on water dissociation on rutile (110) surface.
Wen, Bo; Zhang, Le; Wang, Da*; Lang, Xiufeng. COMPUTATIONAL MATERIALS SCIENCE 136:150-156 (2017).
[41] Synthesis, crystal structures, and electronic properties of one dimensional Ba9Sn3(Te1-xSex)(15)(x=0-1).
Zhang, Jun; Su, Rui; Wang, Xiancheng; Li, Wenmin; Zhao, Jianfa; Deng, Zheng; Zhang, Sijia; Feng, Shaomin; Liu, Qingqing; Zhao, Huaizhou; Guan, Pengfei*; Jin, Changqing.
INORGANIC CHEMISTRY FRONTIERS 4, 1337-1343 (2017).
[42] Enhanced optical absorption via cation doping hybrid lead iodine perovskites.
Tang, Zhen-Kun; Xu, Zhi-Feng; Zhang, Deng-Yu; Hu, Shu-Xian; Lau, Woon-Ming; Liu, Li-Min*. SCIENTIFIC REPORTS 7: 7843 (2017).
[43] Direct observation of multiple rotational stacking faults coexisting in freestanding bilayer MoS2.
Li, Zuocheng; Yan, Xingxu; Tang, Zhenkun; Huo, Ziyang; Li, Guoliang; Jiao, Liying; Liu, Li-Min*; Zhang, Miao; Luo, Jun; Zhu, Jing. SCIENTIFIC REPORTS 7: 8323 (2017).
[44] Tuning band gaps and optical absorption of BiOCl through doping and strain: insight form DFT calculations.
Zhang, Le; Tang, Zhen-Kun; Lau, Woon-Ming; Yin, Wen-Jin; Hu, Shu-Xian; Liu, Li-Min*. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 20968-20973 (2017).
[45] Creation of half-metallic f-orbital Dirac fermion with superlight elements in orbital-designed molecular lattice.
Cui, Bin; Huang, Bing*; Li, Chong; Zhang, Xiaoming; Jin, Kyung-Hwan; Zhang, Lizhi; Jiang, Wei; Liu, Desheng; Liu, Feng. PHYSICAL REVIEW B 96, 085134 (2017).
[46] Bonding reactivity descriptor from conceptual density functional theory and its applications to elucidate bonding formation.
Zhou, Pan-Pan; Liu, Shubin; Ayers, Paul W.; Rui-Qin Zhang. JOURNAL OF CHEMICAL PHYSICS 147, 134303 (2017).
[47] Role of Methylammonium Orientation in Ion Diffusion and Current Voltage Hysteresis in the CH3NH3PbI3 Perovskite.
Tong, Chuan-Jia; Geng, Wei; Prezhdo, Oleg V.; Liu, Li-Min*. ACS ENERGY LETTERS 2 (9): 1997–2004 (2017).
[48] Origin of the high oxygen reduction reaction of nitrogen and sulfur co-doped MOF-derived nanocarbon electrocatalysts.
Song, Zhongxin; Liu, Weiwei; Cheng, Niancai; Banis, Mohammad Norouzi; Li, Xia; Sun, Qian; Xiao, Biwei; Liu, Yulong; Lushington, Andrew; Li, Ruying; Liu, Limin*; Sun, Xueliang.
MATERIALS HORIZONS 4, 900-907 (2017).
[49] Intrinsic Defect Physics in Indium-based Lead-free Halide Double Perovskites.
Xu, Jian; Liu, Jian-Bo; Liu, Bai-Xin; Huang, Bing*. JOURNAL OF PHYSICAL CHEMISTRY LETTERS 8, 4391−4396 (2017).
[50] Crown ether complexes of actinyls: a computational assessment of AnO(2)(15-crown-5)(2+) (An = U, Np, Pu, Am, Cm).
Hu, Shu-Xian*; Li, Wan-Lu; Dong, Liang; Gibson, John K.; Li, Jun. DALTON TRANSACTIONS 46: 12354-12363 (2017).
[51] Heterogeneity: the soul of metallic glasses.
Guan Peng-Fei*; Wang Bing; Wu Yi-Cheng; Zhang Shan; Shang Bao-Shuang; Hu Yuan-Chao; Su Rui; Liu Qi. ACTA PHYSICA SINICA 66(17): 176112.(2017).
Publications 2016, 01-12
[1] The correlation between fragility, density, and atomic interaction in glass-forming liquids.
Lijin Wang, Pengfei Guan, W. H. Wang. THE JOURNAL OF CHEMICAL PHYSICS 145, 34505 (2016).
[2] Atomic scale observation of oxygen delivery during silver–oxygen nanoparticle catalysed oxidation of carbon nanotubes.
Yonghai Yue, Datong Yuchi, Pengfei Guan, Jia Xu, Lin Guo, Jingyue Liu. NATURE COMMUNICATIONS 7, 12251 (2016).
[3] Unveiling atomic-scale features of inherent heterogeneity in metallic glass by molecular dynamics simulations.
Hu, Y. C.; Guan, P. F.; Li, M. Z.; Liu, C. T.; Yang, Y.; Bai, H. Y.; Wang, W. H.. PHYSICAL REVIEW B 93, 214202 (2016).
[4] Interface orbital engineering of large-gap topological states: Decorating gold on a Si(111) surface.
Huang, Bing; Jin, Kyung-Hwan; Zhuang, Houlong L.; Zhang, Lizhi; Liu, Feng. PHYSICAL REVIEW B 93, 115117 (2016).
[5] Calcium-decorated carbon nanostructures for the selective capture of carbon dioxide.
Jahyun Koo, Hyeonhu Bae, Lei Kang, Bing Huang, Hoonkyung Lee. PHYSICAL CHEMISTRY PHYSICS 18, 29086-29091(2016).
[6] Catalytic Activity of MS2 Monolayer for Electrochemical Hydrogen Evolution.
Fan, Xiaoli; Wang, Shiyao; An, Yurong; Lau, Woonming. JOURNAL OF PHYSICAL CHEMISTRY C 120, 1623-1632(2016).
[7] Phenylalkylamine passivation of organolead halide perovskites enabling high-efficiency and air-stable photovoltaic cells.
Feng Wang, Wei Geng, Yang Zhou, Hong-Hua Fang, Chuan-Jia Tong, Maria Antonietta Loi, Li-Min Liu, Ni Zhao. ADVANCED MATERIALS 28, 9986-9992(2016).
[8] New Insights into Defect-Mediated Heterostructures for Photoelectrochemical Water Splitting.
An, Xiaoqiang; Li, Tong; Wen, Bo; Tang, Junwang; Hu, Ziyu; Liu, Li-Min; Qu, Jiuhui; Huang, C. P.; Liu, Huijuan.
ADVANCED ENERGY MATERIALS 6, 1502268 (2016).
[9] Thiolate-Mediated Photoinduced Synthesis of Ultrafine Ag2S Quantum Dots from Silver Nanoparticles.
Yitao Cao, Wei Geng, Run Shi, Lu Shang, Geoffrey I. N. Waterhouse, Limin Liu, Li-Zhu Wu, Chen-Ho Tung, Yadong Yin, Tierui Zhang.
ANGEWANDTE CHEMIE INTERNATIONAL EDITION 55, 14952-14957(2016).
[10] Enhanced Thermoelectric Properties of Cu2SnSe3 by (Ag, In)-Co-Doping.
Yuyang Li, Guanghua Liu, Tengfei Cao, Li-Min Liu, Jiangtao Li, Kexin Chen, Laifeng Li, Yemao Han, and Min Zhou.
ADVANCED FUNCTIONAL MATERIALS 26, 6025-6032(2016).
[11] Platinum single atom and cluster catalysis of the hydrogen evolution reaction.
Niancai Cheng, Samantha Stambula, Da Wang, Mohammad Norouzi Banis, Jian Liu, Adam Riese, Biwei Xiao, Ruying Li, Tsun-Kong Sham, Li-Min Liu, Gianluigi A. Botton, and Xueliang Sun.
NATURE COMMUNICATIONS 7, 13638 (2016).
[12] Unusual Li-Ion Transfer Mechanism in Liquid Electrolytes: A First-Principles Study.
Zhen-Kun Tang, John S. Tse, and Li-Min Liu. JOURNAL OF PHYSICAL CHEMISTRY LETTERS 7, 4795-4801(2016).
[13] A new sulfur host based on metallic and polar TiO@carbon hollow spheres for advanced lithium-sulfur batteries.
Zhen Li, Jintao Zhang, Buyuan Guan, Da Wang, Li-Min Liu, Xiong Wen (David) Lou. NATURE COMMUNICATIONS 7, 13065 (2016).
[14] Ultrahigh capacitive performance of three-dimensional electrode nanomaterials based on alpha-Mno(2) nanocrystallines induced by doping Au through A-scale channels.
Lv, Qiying; Sun, Hongyu; Li, Xibo; Xiao, Junwu; Xiao, Fei; Liu, Limin; Luo, Jun; Wang, Shuai. NANO ENERGY 21, 39-50(2016).
[15] Electrocatalysis enhancement of iron-based catalysts induced by synergy of methanol and oxygen-containing groups.
Yan, Xingxu; Tang, Zhenkun; Xu, Xin; Fang, Fang; Song, Dongsheng; Liu, Jianguo; Lu, Shanfu; Liu, Li-Min; Luo, Jun; Zhu, Jing.
NANO ENERGY 21, 265-275(2016).
[16] Ultra-small B2O3 nanocrystals grown in situ on highly porous carbon microtubes for lithium-iodine and lithium-sulfur batteries.
Su, Zhong; Tong, Chuan-Jia; He, De-Qing; Lai, Chao; Liu, Li-Min; Wang, Chao; Xi, Kai. JOURNAL OF MATERIALS CHEMISTRY A 4, 8541-8547(2016).
[17] An electron injection promoted highly efficient electrocatalyst of FeNi3@GR@Fe-NiOOH for oxygen evolution and rechargeable metal-air batteries.
Wang, Xin; Liu, Xiangye; Tong, Chuan-Jia; Yuan, Xiaotao; Dong, Wujie; Lin, Tianquan; Liu, Li-Min; Huang, Fuqiang.
JOURNAL OF MATERIALS CHEMISTRY A 4, 7762-7771(2016).
[18] Multifunctional Nitrogen-Doped Loofah Sponge Carbon Blocking Layer for High-Performance Rechargeable Lithium Batteries.
Gu, Xingxing; Tong, Chuan-Jia; Rehman, Sarish; Liu, Li-Min; Hou, Yanglong; Zhang, Shanqing.
ACS APPLIED MATERIALS & INTERFACES 8, 15991-16001(2016).
[19] Phosphorene ribbons as anode materials with superhigh rate and large capacity for Li-ion batteries.
Wang, Da; Guo, Gen-Cai; Wei, Xiao-Lin; Liu, Li-Min; Zhao, Shi-Jin. JOURNAL OF POWER SOURCES 302, 215-222(2016).
[20] The Effect of Excess Electron and hole on CO2 Adsorption and Activation on Rutile (110) surface.
Yin, Wen-Jin; Wen, Bo; Bandaru, Sateesh; Krack, Matthias; Lau, M. W.; Liu, Li-Min. SCIENTIFIC REPORTS 6, 23298 (2016).
[21] In-Situ High-Resolution Transmission Electron Microscopy Investigation of Overheating of Cu Nanoparticles.
Chen, Chunlin; Hu, Ziyu; Li, Yanfen; Liu, Limin; Mori, Hirotaro; Wang, Zhangchang. SCIENTIFIC REPORTS 6, 19545 (2016).
[22] Water Film Adsorbed on the alpha-Al2O3(0001) Surface: Structural Properties and Dynamical Behaviors from First-Principles Molecular Dynamics Simulations.
Ma, Shang-Yi; Liu, Li-Min; Wang, Shao-Qing. JOURNAL OF PHYSICAL CHEMISTRY C 120, 5398-5409(2016).
[23] Potential Application of Metal Dichalcogenides Double-Layered Heterostructures as Anode Materials for Li-Ion Batteries.
Wang, Da; Liu, Li-Min; Zhao, Shi-Jin; Hu, Zi-Yu; Liu, Hao. JOURNAL OF PHYSICAL CHEMISTRY C 120, 4779-4788(2016).
[24] Cu2ZnSnS4 Nanocrystals as Highly Active and Stable Electrocatalysts for the Oxygen Reduction Reaction.
Xuelian Yu, Da Wang, Jingjing Liu, Zhishan Luo, Li-Min Liu, Guangjin Zhang, Yihe Zhang and Andreu Cabot.
JOURNAL OF PHYSICAL CHEMISTRY C 120, 24265-24270(2016).
[25] Ball-milling synthesis of ZnO@sulphur/carbon nanotubes and Ni (OH)(2)@sulphur/carbon nanotubes composites for high-performance lithium-sulphur batteries.
Gu, Xingxing; Tong, Chuan-jia; Wen, Bo; Liu, Li-min; Lai, Chao; Zhang, Shanqing. ELECTROCHIMICA ACTA 196, 369-376(2016).
[26] A strain or electric field induced direct bandgap in ultrathin silicon film and its application in photovoltaics or photocatalysis.
Cao, Tengfei; Wang, Da; Geng, Dong-Sheng; Liu, Li-Min; Zhao, Jijun. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18, 7156-7162(2016).
[27] Electric field and strain tunable electronic structures in monolayer Black Phosphorus.
Cao, Tengfei; Li, Xibo; Liu, Limin; Zhao, Jijun. COMPUTATIONAL MATERIALS SCIENCE 112, 297-303(2016).
[28] Spatial separation of photo-generated electron-hole pairs in BiOBr/BiOI bilayer to facilitate water splitting.
Zhen-Kun Tang, Wen-Jin Yin, Le Zhang, Bo Wen, Deng-Yu Zhang, Li-Min Liu & Woon-Ming Lau. SCIENTIFIC REPORTS 6, 32764 (2016).
[29] Robust vanadium pentoxide electrodes for sodium and calcium ion batteries: thermodynamic and diffusion mechanical insights.
Da Wang, Hao Liu, Joshua David Elliott, Li-Min Liu, Woon-Ming Lau. JOURNAL OF MATERIALS CHEMISTRY A 4, 12516-12525(2016).
[30] High performance NiO nanosheets anchored on three-dimensional nitrogen-doped carbon nanotubes as a binder-free anode for lithium ion batteries.
Jian Wu, Wen-Jin Yin, Wei-Wei Liu, Pan Guo, Guobiao Liu, Xicuan Liu, Dongsheng Geng, Woon-Ming Lau, Hao Liu, Li-Min Liu.
JOURNAL OF MATERIALS CHEMISTRY A 4, 10940-10947(2016).
[31] Structures and Electronic Properties of Different CH3NH3PbI3/TiO2 Interface: A First-Principles Study.
Geng, Wei; Tong, Chuan-Jia; Liu, Jiang; Zhu, Wenjun; Lau, Woon-Ming; Liu, Li-Min. SCIENTIFIC REPORTS 6, 20131 (2016).
[32] Three-dimensional hierarchical interwoven nitrogen-doped carbon nanotubes/CoxNi1-x-layered double hydroxides ultrathin nanosheets for high-performance supercapacitors.
Wu, Jian; Liu, Wei-Wei; Wu, Yu-Xuan; Wei, Ting-Cha; Geng, Dongsheng; Mei, Jun; Liu, Hao; Lau, Woon-Ming; Liu, Li-Min.
ELECTROCHIMICA ACTA 203, 21-29(2016)
[33] Effect of intermixing at CdS/CdTe interface on defect properties.
Ji-Sang Park, Ji-Hui Yang, Teresa Barnes, Su-Huai Wei. APPLIED PHYSICS LETTERS 109, 42105 (2016).
[34] Review on first-principles study of defect properties of CdTe as a solar cell absorber.
Ji-Hui Yang, Wan-Jian Yin, Ji-Sang Park, Jie Ma, Su-Huai Wei. SEMICONDUCTOR SCIENCE AND TECHNOLOGY 31, 83002 (2016).
[35] Orbital-frustration-induced ordering in semiconductor alloys, Orbital-frustration-induced ordering in semiconductor alloys.
PHYSICAL REVIEW B 93, 205207 (2016).
[36] Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier.
Yuan-Yue Liu, Paul Stradins, Su-Huai Wei. SCIENCE ADVANCES 2, 1600069 (2016).
[37] Non-Radiative Carrier Recombination Enhanced by Two-Level Process: A First-Principles Study.
Yang, Ji-Hui; Shi, Lin; Wang, Lin-Wang; Wei, Su-Huai. SCIENTIFIC REPORTS 6, 21712 (2016).
[38] Two-Dimensional SiS Layers with Promising Electronic and Optoelectronic Properties: Theoretical Prediction.
Yang, Ji-Hui; Zhang, Yueyu; Yin, Wan-Jian; Gong, X. G.; Yakobson, Boris I.; Wei, Su-Huai. NANO LETTERS 16, 1110-1117(2016)
[39] Polymerization of defect states at dislocation cores in InAs.
Park, Ji-Sang; Kang, Joongoo; Yang, Ji-Hui; McMahon, W. E.; Wei, Su-Huai. JOURNAL OF APPLIED PHYSICS 119, 45706 (2016).
[40] First-principles study of roles of Cu and Cl in polycrystalline CdTe.
Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang; Metzger, Wyatt; Wei, Su-Huai. JOURNAL OF APPLIED PHYSICS 119, 45104 (2016).
[41] Suppress carrier recombination by introducing defects: The case of Si solar cell.
Liu, Yuanyue; Stradins, Paul; Deng, Huixiong; Luo, Junwei; Wei, Su-Huai. APPLIED PHYSICS LETTERS 108, 22101 (2016).
[42] Origin of the Distinct Diffusion Behaviors of Cu and Ag in Covalent and Ionic Semiconductors.
Hui-Xiong Deng, Jun-Wei Luo, Shu-Shen Li, and Su-Huai Wei. PHYSICAL REVIEW LETTERS 117, 165901 (2016).
[43] Fast Self-Diffusion of Ions in CH3NH3PbI3: the Interstiticaly Mechanism versus Vacancy-Assisted Mechanism.
Ji-Hui Yang,Wan-Jian Yin, Ji-Sang Park,and Su-Huai Wei. JOURNAL OF MATERIALS CHEMISTRY A 4, 13105-13112(2016).
[44] A new insight into p–p stacking involving remarkable orbital interactions.
Rundong Zhao and Rui-Qin Zhang. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18, 25452 (2016).
[45] Low-dimensional ScO2 with tunable electronic and magnetic properties: first-principles studies.
Zhang, Hui; Tong, Chuan-Jia; Wu, Jian; Yin, Wen-Jin; Zhang, Yan-Ning. JOURNAL OF PHYSICS-CONDENSED MATTER 28, 15004 (2016).
[46] First-Principles Studies on the Structural Stability of Spinel ZnCo2O4 as an Electrode Material for Lithium-ion Batteries.
Wei-Wei Liu, M. T. Jin, W. M. Shi, J. G. Deng, Woon-Ming Lau & Y. N. Zhang. SCIENTIFIC REPORTS 6, 36717 (2016).
[47] Enhanced Absorption and Diffusion Properties of Lithium on B,N,Vcdecorated Graphene.
Mengting Jin, L. C. Yu, W. M. Shi, J. G. Deng& Y. N. Zhang. SCIENTIFIC REPORTS 6, 37911 (2016).
Publications 2015,09-12
[1] Uncovering the Veil of the Degradation in Perovskite CH3NH3PbI3 upon Humidity Exposure: A First-Principles Study.
Chuan-Jia Tong, Wei Geng, Zhen-Kun Tang, Chi-Yung Yam, Xiao-Li Fan, Jiang Liu,Woon-Ming Lau, and Li-Min Liu.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 6, 3289-3295(2015).
[2] Coverage Dependence of Methanol Dissociation on TiO2(110).
Shuo Liu, An-an Liu, Bo Wen, Ruidan Zhang, Chuanyao Zhou, Limin Liu, Zefeng Ren. JOURNAL OF PHYSICAL CHEMISTRY LETTERS 6, 3327-3334(2015).
[3] Visualizing Under-Coordinated Surface Atoms on 3D Nanoporous Gold Catalysts.
Pan Liu, Pengfei Guan, Akihiko Hirata, Ling Zhang, Luyang Chen, Yuren Wen,Yi Ding, Takeshi Fujita, Jonah Erlebacher, and Mingwei Chen.
ADVANCED MATERIALS 1, 1753-1759(2015).
[4] First-Principles Study of Phosphorene and Graphene Heterostructure as Anode Materials for Rechargeable Li Batteries.
Guo, Gen-Cai; Wang, Da; Wei, Xiao-Lin; Zhang, Qi; Liu, Hao; Lau, Woon-Ming; Liu, Li-Min.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 6, 5002-5008(2015)
[5] Tunable band gap and magnetism of the two-dimensional nickel hydroxide.
Tang, Zhen-Kun; Liu, Wei-Wei; Zhang, Deng-Yu; Lau, Woon-Ming; Liu, Li-Min. RSC ADVANCES 5, 77154-77158(2015)
[6] The role of the defect on the adsorption and dissociation of water on graphitic carbon nitride.
Wu, Hong-Zhang; Liu, Li-Min; Zhao, Shi-Jin. APPLIED SURFACE SCIENCE 358, 363-369(2015)
[7] Dynamic Responses and Initial Decomposition under Shock Loading: A DFTB Calculation Combined with MSST Method for β-HMX with Molecular Vacancy.
He, Zhenghua; Chen, Jun; Ji, Guang-Fu; Liu, Li-Min; Zhu, Wen-Jun; Wu, Qiang. JOURNAL OF PHYSICAL CHEMISTRY B 119, 10673-10681(2015)
[8] Two-dimensional Ni(OH)2-XS2 (X = Mo and W) heterostructures.
Tang, Zhen-Kun; Tong, Chuan-Jia; Geng, Wei; Li-Min Liu. 2D MATERIALS 2, 10673-10681(2015)
[9] Atomistic Modeling of Sulfur Vacancy Diffusion Near Iron Pyrite Surfaces.
Y. N. Zhang, M. Law, and R. Q. Wu. JOURNAL OF PHYSICAL CHEMISTRY C 119, 24859-24864(2015)
[10] Stable Lithium Argon compounds under high pressure.
Xiaofeng Li, Andreas Hermann, Feng Peng, Jian Lv, Yanchao Wang, Hui Wang&Yanming Ma. SCIENTIFIC REPORTS 5, 16675 (2015).
[11] Alloy Engineering of Defect Properties in Semiconductors: Suppression of Deep Levels in Transition-Metal Dichalcogenides.
Huang, Bing; Yoon, Mina; Sumpter, Bobby; Wei, Su-Huai; Liu, Feng. PHYSICAL REVIEW LETTERS 115, 126806 (2015).
[12] Low-dimensional ScO2 with tunable electronic and magnetic properties: first-principles studies.
Hui Zhang, Chuan-Jia Tong, Jian Wu, Wen-Jin Yin and Yan-Ning Zhang. JOURNAL OF PHYSICAL : CONDENSED MATTER , 015004 (2015).
[13] Communication: Surface stability and topological surface states of cleaved Bi2Se3: First-principles studies.
Yan-Ning Zhang. THE JOURNAL OF CHEMICAL PHYSICS 143, 151101 (2015).
[14] Self-regulation of charged defect compensation and formation energy pinning in semiconductors.
Ji-Hui Yang, Wan-Jian Yin, Ji-Sang Park & Su-Huai Wei. SCIENTIFIC REPORTS 5, 16977 (2015).
Publications 2015, 01-08
[1] Physisorption of benzene derivatives on graphene: critical roles of steric and stereoelectronic effects of the substituent.
Zhou, Pan-Pan; Zhang, Rui-Qin. PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 17, 18 (2015).
[2] Correlation between Electron Delocalization and Structural Planarization in Small Water Rings.
Wang, Bo; Wang, Li; Dai, Xing; Gao, Yang; Jiang, Wanrun; Han, Jie; Wang, Zhigang; Zhang, Rui-Qin.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; 115, 13 (2015).
[3] Stabilization of fullerene-like boron cages by transition metal encapsulation..
Lv, Jian; Wang, Yanchao; Zhang, Lijun; Lin, Haiqing; Zhao, Jijun; Ma, Yanming. NANOSCALE; 7, 23 (2015).
[4] Phase diagram and thermodynamic properties of AIPO(4) based on first-principles calculations and the quasiharmonic approximation.
Wang, Riping; Kanzaki, Masami. PHYSICS AND CHEMISTRY OF MINERALS; 42, 1 (2015).
[5] CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles Calculations.
Wen-Jin Yin, Matthias Krack, Bo Wen, Shang-Yi Ma, and Li-Min Liu. JOURNAL OF PHYSICAL CHEMISTRY LETTERS; 6, 13 (2015).
[6] Porous BN for hydrogen generation and storage.
Zhang, Hui; Tong, Chuan-Jia; Zhang, Yongsheng; Zhang, Yan-Ning; Liu, Li-Min. JOURNAL OF MATERIALS CHEMISTRY A; 3, 18 (2015).
[7] Ultrathin NiCo2O4 nanosheets grown on threedimensional interwoven nitrogen-doped carbon nanotubes as binder-free electrodes for highperformance supercapacitors.
Wu,Jian;Guo,Pan;Mi,Rui;Liu,Xichuan;Zhang,Hui;Mei,Jun;Liu,Hao;Lau,Woon-Ming;Liu, Limin. JOURNAL OF MATERIALS CHEMISTRY A; 3 (2015).
[8] Structures, stabilities, and electronic properties of defects in monolayer black phosphorus.
Li, Xi-Bo; Guo, Pan; Cao, Teng-Fei; Liu, Hao; Lau, Woon-Ming; Liu, Li-Min. SCIENTIFIC REPORTS; 5, 10848 (2015).
[9] High carrier mobility of few-layer PbX (X = S, Se, Te).
Li, Xi-Bo; Guo, Pan; Zhang, Yan-Ning; Peng, Ru-Fang; Zhang, Hui; Liu, Li-Min. JOURNAL OF MATERIALS CHEMISTRY C; 3, 24 (2015).
[10] Two-dimensional square-pyramidal VO2 with tunable electronic properties.
Tang, Zhen-Kun; Li, Xi-Bo; Zhang, Deng-Yu; Zhang, Yan-Ning; Liu, Li-Min. JOURNAL OF MATERIALS CHEMISTRY C; 3, 13 (2015).
[11] Modulating the phase transition between metallic and semiconducting single-layer MoS2 and WS2 through size effects.
Hu, Ziyu; Zhang, Shengli; Zhang, Yan-Ning; Wang, Da; Zeng, Haibo; Liu, Li-Min. PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 17, 2 (2015).
[12] An ab initio study of TiS3: a promising electrode material for rechargeable Li and Na ion batteries.
Wu, Jian; Wang, Da; Liu, Hao; Lau, Woon-Ming; Liu, Li-Min. RSC ADVANCES; 5, 28 (2015).
[13] Two-dimensional hexagonal V2O nanosheet and nanoribbons.
Tang, Zhen-Kun; Geng, Wei; Zhang, Yan-Ning; Zhang, Deng-Yu; Liu, Li-Min. APPLIED PHYSICS EXPRESS; 8, 3, 35201 (2015).
[14] Localized excitation of Ti(3+) ions in the photoabsorption and photocatalytic activity of reduced rutile TiO2.
Zhiqiang Wang, Bo Wen, Qunqing Hao, Li-Min Liu , Chuanyao Zhou , Xinchun Mao, Xiufeng Lang, Wen-Jin Yin, Dongxu Dai, Annabella Selloni, Xueming Yang.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; 137, 28 (2015).
[15] Pristine and defect-containing phosphorene as promising anode materials for rechargeable Li batteries.
Guo, Gen-Cai; Wei, Xiao-Lin; Wang, Da; Luo, Yanping; Liu, Li-Min. JOURNAL OF MATERIALS CHEMISTRY A; 3, 21 (2015).
[16] Electronic and magnetism properties of two-dimensional stacked nickel hydroxides and nitrides.
Wei, Xiao-Lin; Tang, Zhen-Kun; Guo, Gen-Cai; Ma, Shangyi; Liu, Li-Min. SCIENTIFIC REPORTS; 5, 11656 (2015).
[17] Effect of Surface Structure on the Photoreactivity of TiO2.
Mao, Xinchun; Wang, Zhiqiang; Lang, Xiufeng; Hao, Qunqing; Wen, Bo; Dai, Dongxu; Zhou, Chuanyao; Liu, Li-Min; Yang, Xueming.
JOURNAL OF PHYSICAL CHEMISTRY C; 119, 11 (2015).
[18] A low-surface energy carbon allotrope: the case for bcc-C-6.
Yin, Wen-Jin; Chen, Yuan-Ping; Xie, Yue-E.; Liu, Li-Min; Zhang, S. B. PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 17, 21 (2015).
[19] Bipolar doping of double-layer graphene vertical heterostructures with hydrogenated boron nitride.
Liu, Zhun; Wang, Ru-Zhi; Liu, Li-Min; Lau, Woon-Ming; Yan, Hui. PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 17, 17 (2015).
[20] Versatile electronic properties and exotic edge states of single-layer tetragonal silicon carbides.
Yang, Chao; Xie, Yuee; Liu, Li-Min; Chena, Yuanping. PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 17, 17 (2015).
[21] Increasing the band gap of FeS2 by alloying with Zn and applying biaxial strain: A first-principles study.
Xiao, Pin; Fan, Xiao-Li; Zhang, Han; Fang, Xiaoliang; Liu, Li-Min. JOURNAL OF ALLOYS AND COMPOUNDS; 629 (2015).
[22] Hierarchical NiCo2O4 Nanosheets Grown on Ni Nanofoam as High-Performance Electrodes for Supercapacitors.
Gao, Guoxin; Wu, Hao Bin; Ding, Shujiang; Liu, Li-Min; Lou, Xiong Wen (David). SMALL; 11, 7 (2015).
[23] A Porous nitrogen and phosphorous dual doped graphene blocking layer for high performance Li-S batteries.
Xingxing Gu, Chuan-jia Tong, Chao Lai, Jingxia Qiu, Xiaoxiao Huang, Wenlong Yang, Bo Wen, Li-min Liu, Yanglong Hou and Shanqing Zhang.
JOURNAL OF MATERIALS CHEMISTRY A; 3 (2015).
[24] Theoretical Study on the Composition Location of the Best Glass Formers in Cu-Zr Amorphous Alloys.
Wang, Da; Zhao, Shi-Jin; Liu, Li-Min. JOURNAL OF PHYSICAL CHEMISTRY A; 119, 4 (2015).
[25] Effect of surface composition on electronic properties of methylammonium lead iodide perovskite.
Wei Geng, Chuan-Jia Tong, Zhen-Kun Tang, ChiYung Yam, Yan-Ning Zhang ,Woon-Ming Lau, Li-Min Liu. JOURNAL OF MATERIOMICS; 1 (2015).
[26] Stabilization of H-3(+) in the high pressure crystalline structure of HnCl (n=2-7).
Wang, Ziwei; Wang, Hui; Tse, John S.; Iitaka, Toshiaki; Ma, Yanming. CHEMICAL SCIENCE; 6, 1 (2015).
[27] Nonlinear response of metal nanoparticles: Double plasmon excitation and electron transfer.
Gao, Shiwu. JOURNAL OF CHEMICAL PHYSICS; 142, 23, 234701 (2015).
[28] Schottky barrier formation and band bending revealed by first-principles calculations.
Jiao, Yang; Hellman, Anders; Fang, Yurui; Gao, Shiwu; Kall, Mikael. SCIENTIFIC REPORTS; 5, 11374 (2015).
[20] Pressure-induced phase transition of zinc nitride chlorine.
Li, Xiaofeng; Tao, Yaping; Lv, Jian; Hu, Ziyu; Liu, Zhong-Li. COMPUTATIONAL MATERIALS SCIENCE; 106 (2015).
[30] Hierarchical three-dimensional NiCo2O4 nanoneedle arrays supported on Ni foam for high-performance supercapacitors.
Wu, Jian; Mi, Rui; Li, Shaomin; Guo, Pan; Mei, Jun; Liu, Hao; Lau, Woon-Ming; Liu, Li-Min. RSC ADVANCES; 5, 32 (2015).
[31] Space-Confined Creation of Nanoframes In Situ on Reduced Graphene Oxide.
Zhao, Yanyan; Sun, Hongyu; Liu, Li-Min; Zong, Ruilong; Cao, Huaqiang; Zhang, Zhicheng; Wang, Xun; Luo, Jun; Zhu, Jing. SMALL; 11, 13 (2015).
[32] Novel monolayer pyrite FeS2 with atomic-thickness for magnetic devices.
Zhang, Hui; Dai, Yu-Mei; Liu, Li-Min. COMPUTATIONAL MATERIALS SCIENCE; 101 (2015).
Publications 2014
[1] Influence of graphene coating on the adsorption and tribology of Xe on Au(1 1 1) substrate.
Y N Zhang;V Bortolani; G Mistura4. JOURNAL OF PHYSICS: CONDENSED MATTER; 26, 445003 (2014).
[2] Enviromental-Confinement-Induced Stablity Enhancement of Chiral Molecules.
Meng, Yan; Dai, Xing; Xin, Minsi; Tian, Chuanjin; Liu Hang; Jin Mingxing; Wang, Zhigang; Zhang, Rui-Qin. CHEMPHYSCHEM; 15, 13 (2014).
[3] Rectifying Properites of Oligo (Phenylene Ethynylene) Heterometallic Molecular Junctions: Molecular Length and Side Group Effects.
Fu, Xiaoxiao; Zhang, Rui-Qin; Zhang, Guangping; Li, Zongliang. SCIENTIFIC REPORTS; 4 (2014).
[4] Pressure stabilization of the long-missing bare C6 hexagonal rings in the Binary Sesquicarbides.
Xin Zhong; Yanchao Wang; Feng Peng; Hanyu Liu; Hui Wang; Yanming Ma. CHEMICAL SCIENCE; 5 (2014).
[5] B38: an all-boron fullerene analogue.
Jian Lv; Yanchao Wang; Li Zhu; Yanming Ma. NANOSCALE; 00, 1-3 (2014).
[6] High Pressure Electrides: A Predictive Chemical and Physical Theory.
Miao, Mao-Sheng; Hoffmann, Roald; ACCOUNTS OF CHEMICAL RESEARCH; 47, 4 (2014).
[7] A novel three dimensional semimetallic MoS2.
Tang, Zhen-Kun; Zhang, Hui; Liu, Hao; Lau, Woon-Ming; Liu, Li-Min. JOURNAL OF APPLIED PHYSICS; 115, 20, 204302 (2014).
[8] Single-layer Group-IVB nitride halides as promising photocatalysts.
Liu, Jian; Li, Xi-Bo; Wang, Da; Liu, Hao; Peng, Ping; Liu, Li-Min. JOURNAL OF MATERIALS CHEMISTRY A; 2, 19 (2014).
[9] New manifold two-dimensional single-layer structures of zinc-blende compounds.
Chuan-Jia Tong, Hui Zhang, Yan-Ning Zhang, Hao Liu and Li-Min Liu. JOURNAL OF MATERIALS CHEMISTRY A; 2, 42 (2014).
[10] Novel heterostructures by stacking layered molybdenum disulfides and nitrides for solar energy conversion.
Hui Zhang, Yan-Ning Zhang, Hao Liu and Li-Min Liu. JOURNAL OF MATERIALS CHEMISTRY A; 2, 37 (2014).
[11] The stability and electronic properties of novel three-dimensional graphene-MoS2 hybrid structure.
Zhen-Kun Tang, Yan-Ning Zhang, Deng-Yu Zhang, Woon-Ming Lau & Li-Min Liu. SCIENTIFIC REPORTS; 4 (2014).
[12] First-Principles Study of Lead Iodide Perovskite Tetragonal and Orthorhombic Phases for Photovoltaics.
Wei Geng , Le Zhang, Yan-Ning Zhang, Woon-Ming Lau, and Li-Min Liu. JOURNAL OF PHYSICAL CHEMISTRY C; 118, 34 (2014).
[13] First-Principles Study of Methanol Oxidation into Methyl Formate on Rutile TiO2(110).
Xiufeng Lang, Bo Wen, Chuanyao Zhou, Zefeng Ren, and Li-Min Liu. JOURNAL OF PHYSICAL CHEMISTRY C; 118, 34 (2014).
[14] Adaptive cluster expansion approach for predicting the structure evolution of graphene oxide.
Xi-Bo Li, Pan Guo, Da Wang, Yongsheng Zhang and Li-Min Liu. JOURNAL OF CHEMICAL PHYSICS; 141 (2014).
[15] Si doping at GaN inversion domain boundaries: an interfacial polar field for electron and hole separation.
Liu, Zhun; Wang, Ru-Zhi; Liu, Li-Min; Yan, Hui; Lau, Woon-Ming. JOURNAL OF MATERIALS CHEMISTRY A; 2, 25 (2014).
[16] Significant interplay effect of silicon dopants on electronic properties in graphene.
Wei, Xiao-Lin; Wen, Xun; Xu, Li-Chun; Peng, Xiang-Yang; Liu, Li-Min; Wang, Ru-Zhi; Cao, Jue-Xian. PHYSICS LETTERS A; 378, 26-27 (2014).
[17] The intrinsic mechanism of methane oxidation under explosion condition: A combined ReaxFF and DFT study.
He, Zhenghua; Li, Xi-Bo; Liu, Li-Min; Zhu, Wenjun. FUEL, 124 (2014).
[18] Electronic structures and optical properties of two-dimensional ScN and YN nanosheets.
Liu, Jian; Li, Xi-Bo; Zhang, Hui; Yin, Wen-Jin; Zhang, Hai-Bin; Peng, Ping; Liu, Li-Min. JOURNAL OF APPLIED PHYSICS; 115, 9, 93504 (2014).
[19] Diverse and tunable electronic structures of single-layer metal phosphorus trichalcogenides for photocatalytic water splitting.
Liu, Jian; Li, Xi-Bo; Wang, Da; Lau, Woon-Ming; Peng, Ping; Liu, Li-Min. JOURNAL OF CHEMICAL PHYSICS; 140, 5, 54707 (2014).
[20] Modulating the atomic and electronic structures through alloying and heterostructure of single-layer MoS2.
Wei, Xiao-Lin; Zhang, Hui; Guo, Gen-Cai; Li, Xi-Bo; Lau, Woon-Ming; Liu, Li-Min. JOURNAL OF MATERIALS CHEMISTRY A; 2, 7 (2014).
[21] Two dimensional Dirac carbon allotropes from graphene.
Xu, Li-Chun; Wang, Ru-Zhi; Miao, Mao-Sheng; Wei, Xiao-Lin; Chen, Yuan-Ping; Yan, Hui; Lau, Woon-Ming; Liu, Li-Min; Ma, Yan-Ming.
NANOSCALE; 6, 2 (2014).
[22] Band gap engineering of FeS2 under biaxial strain: a first principles study
Pin Xiao, Xiao-Li Fan, Li-Min Liu and Woon-Ming Lau. PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 16, 44 (2014).
[23] The stabilities and electronic structures of single-layer bismuth oxyhalides for photocatalytic water splitting.
Xue Zhang, Baihai Li, Jianlin Wang, Yu Yuan, Qiujie Zhang, Zhanzhong Gao, Li-Min Liu and Liang Chen.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 16, 47 (2014).
[24] Effect of water on gas explosions: combined ReaxFF and ab initio MD calculations.
Zheng-Hua He, Xi-Bo Li, Wen-Jun Zhu, Li-Min Liu and Guang-Fu Ji. RSC ADVANCES; 4, 66 (2014).
[25] A first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage.
Zi-Yu Hu, Xiaohong Shao, Da Wang, Li-Min Liu and J. Karl Johnson. JOURNAL OF CHEMICAL PHYSICS; 141 (2014).
[26] The effect of water on the structural, electronic and photocatalytic properties of graphitic carbon nitride.
Wu, Hong-Zhang; Liu, Li-Min; Zhao, Shi-Jin. PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 16, 7 (2014).
[27] Tuning the electronic properties of half- and full-hydrogenated germanene by chlorination and hydroxylation：A first-principles study.
Pin Xiao, Xiao-Li Fan, Li-Min Liu. COMPUTATIONAL MATERIALS SCIENCE; 92 (2014).
[28] Modulation of the electron transport properties in graphene nanoribbons doped with BN chains.
Wu Liu, Kaiwang Zhang,Ru-Zhi Wang,Jianxin Zhong,Limin Liu. AIP ADVANCES; 4, 6, 67123 (2014).
Publications 2013
[1] Dimethyl Disulfide on Cu(111): From Nondissociative to Dissociative Adsorption.
Xiao-Li, Fan; Yan, Liu; Run-Xin, Ran; Woon-Ming, Lau*. JOURNAL OF PHYSICAL CHEMISTRY C; 117 (2013).
[2] Effects of intrinsic defects on methanthiol monolayers on Cu(111): A density functional theory study.
Xiao-Li, Fan; Yong-Liang, Yang; Yan, Liu; Woon-Ming, Lau*. THE JOURNAL OF CHEMICAL PHYSICS; 138, 134708 (2013).
[3] Structural Evolution of Carbon Dioxide under High Pressure.
Lu, Cheng; Miao, Maosheng; Ma, Yanming. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; 135 (2013).
[4] Atomic structure and electronic properties of folded graphene nanoribbons: A first-principles study.
Wen-Jin Yin, Yue-E Xie, Li-Min Liu*, Yuan-Ping Chen, Ru-Zhi Wang, Xiao-Lin Wei, Jian-Xin Zhong, and Leo Lau.
JOURNAL OF APPLIED PHYSICS; 113, 17, 173506 (2013).
[5] Dimension-dependent phase transition and magnetic property of VS2.
Hui Zhang, Limin Liu* and Woon-Ming Lau. JOURNAL OF MATERIALS CHEMISTRY A; 1 (2013).
[6] R-graphyne: a new two-dimensional carbon allotrope with versatile Dirac-like point in nanoribbons.
Yin, Wen-Jin; Xie, Yue-E.; Liu, Li-Min*, Ru-Zhi Wang, Xiao-Lin Wei, Leo Lau, Jian-Xin Zhong, Yuan-Ping Chen.
JOURNAL OF MATERIALS CHEMISTRY A; 1 (2013).
[7] Structural and electronic properties of BaCrO4 at high-pressures.
Wei, Xiao-Lin; Xu, Li-Chun; Chen, Yuan-Ping, Li-Min Liu*. SOLID STATE COMMUNICATIONS ; 155 (2013).
[8] β-MnO2 as a cathode material for lithium ion batteries from first principles calculations.
Wang, Da; Liu, Li-Min*; Zhao, Shi-Jin; et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS; 15 (2013).
Publications 2012 & 2011
[1] From nondissociative to dissociative adsorption of benzene-thiol on Au(111): a density functional theory study.
X.L. Fan, Q. Chi, C. Liu, and W.M. Lau*. JOURNAL OF PHYSICAL CHEMISTRY C; 116 (2011)
[2] Effects of intrinsic surface defects on thiophenol self-assembly on Au(111): Surface structures and reaction mechanisms.
X.L. Fan, C. Zhang, Y. Liu, and W.M. Lau*. JOURNAL OF PHYSICAL CHEMISTRY C; 116 (2012)
[3] First principles study on the structure and STM image of acetylene adsorption on Ge(001).
X.L. Fan, Q.Z. Cheng, S. Ahmad, Y.F. Zhang, W.M. Lau*. CHEMICAL PHYSICS LETTERS; 514 (2011)
[4] Two-Dimensional Superlattice: Modulation of Band Gaps in Graphene-Based Monolayer Carbon Superlattices.
Xiaoguang Luo, Li-Min Liu, Zhenpeng Hu, Wei-Hua Wang, Wen-Xiong Song, Feifei Li, Shi-Jin Zhao, Hui Liu, Hui-Tian Wang, Yongjun Tian.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS; 3 (2012)
[5] Wurtzite-type CuInSe2 for high-performance solar cell absorber: ab initio exploration of the new phase structure.
Li-Chun Xu , Ru-Zhi Wang, Li-Min Liu*, Yuan-Ping Chen , Xiao-Lin Wei , Hui Yan and Woon-Ming Lau. JOURNAL OF MATERIALS CHEMISTRY ; 22 (2012)
