Theoretical prediction of hybrid nanostructured photocatalytic materials for efficient water splitting


Project coordinator: Dr. S. Piskunov

Duration: 2018-2020

The utilization of solar energy to convert water into hydrogen via efficient photocatalysis is an ultimate goal of clean energy society. The current understanding of processes taking place at nanostructured photoelectrode surfaces is insufficient to rationally design the efficient photochemical reactor for visible-light-driven water splitting. Engineering the electronic energy band structure of hybrid nanostructured semiconductor materials through judicious control of their atomic composition is a promising route to increase visible light photoresponse. In this respect, before time-consuming and expensive experimental synthesis of nanophotocatalyst combined with spectroscopy and electrochemical measurements, it is reasonable to perform thorough theoretical modelling of the mid-gap states and band edge positions of promising photoelectrodes. The main goal of this project is to develop a reliable theoretical approach based on multi-scale computer modelling for fundamental understanding of such factors as composition, atomic and electronic structure, and charge transfer processes at hybrid nanostructured photocatalysts vital for their further synthesis and experimental characterization. This project results in improvements in efficiency, durability, and, consequently, the cost of photochemical reactors allowing efficient hydrogen production from water.