Speaker: Dr. Xiu-Feng Lang (郎秀峰), Beijing Computational Science Research Center

Abstract: In this talk, I will present the first principles studies on origin of the band gap-gap states on the hydroxylated TiO2(110) and mechanism of methanol oxidation into methyl formate on the perfect or defect TiO2(110). The results demonstrated major contribution of hydroxyls and minor contribution of interstitial titanium to the band-gap states, which is well supported by the UPS experiments. Based on the calculated activation barriers of elementary steps, a pathway for methanol oxidation was identified on both perfect and defect surfaces. Methyl formate formation proceeds through the direct coupling of formaldehyde and methoxy to produce an intermediate hemiacetal, which leads to the final product. Finally, I will give a simple introduction to theoretical study on the enhanced photocatalytic activity of mesoporous TiO2 microspheres with carbonate.

Date&Time: May 23, 2014 (Friday), 15:30–16:30
Location: 606 Conference Room