The fast-paced, yet to date disconnected, progress in development of (selective) photocatalytic strategies based on one-dimensional nanostructures, photo-ferroelectric substrates, and porous (photo)catalysts prompts questions as to whether these concepts could be conveniently integrated in one material. Linear-scaling (subspace constrained) Density Functional Theory (DFT) simulation of imogolite, a rapidly growing class of open-ended metal-hydroxide nanotubes, suggests this to be the case[1-4]. Atomistic and electronic insights into imogolite surfaces and interfaces, readily available from DFT simulations, uncovers several peculiarities in the form of co-existing longitudinal and cross-sectional band bending and separation, intra-wall charge-transfer optical excitations, and built-in mechanisms to suppress thickness-dependent depolarization. Strategies to synthetically modulate these properties towards chemically-selective polarization-enhanced (photo)catalysis are put forward for experimental consideration. 

References
[1] E. Poli et al., J. Phys.: Condens. Matter 28, 074003 (2016)
[2] J. D. Elliott et al., Adv. Sci. 4, 1600153 (2017)
[3] M. S. Amara et al., under review (Nature Comms)
[4] Z. Chai et al., in preparation
  

Gilberto Teobaldi holds a PhD in Theoretical and Computational Chemistry from the University of Bologna, Italy. Following Research Associate positions at the Surface Science Research Centre, University of Liverpool (2005-09) and Department of Physics of University College London (2009-10), in 2011 he was appointed to a Lectureship at SIRE and eventually promoted to a Senior Lectureships (Associate Professorship) in 2015. Gilberto’s research is focused on the development and application of atomistic approaches for theory and simulation of functional interfaces.