Molecular-simulation-led studies of photoelectrochemical water-splitting: the mechanistic role of doping and surface defects in promoting the efficiency of cost-effective light-absorbing metal oxides

Project Description

The performance optimisation of nano-scale materials in photoelectrochemical cells for solar energy conversion via hydrogen production would reap significant return in enhancing Mankind’s long-term energy security. Given the intermittency of supply of many renewable energy sources, e.g., wind and tidal power, energy storage is vital, making hydrogen an attractive storage medium. This proposal will employ state-of-the-art computational molecular modelling to optimise the design of nanoporous metal-oxide films, considering how to reduce recombination of photo-excited electrons with holes, using codoping of transition metals with non-metals and defect structures to influence their optical response in a favourable way.