Towards ab initio molecular dynamics simulations of proton and electron transfer processes

Future electrochemical, hydrogen and solar technologies will depend on the design of novel electrolytes with unique properties that will allow us to cost-effectively deposit metals and semiconductors, control the water splitting process and enhance performance of electrochemical devices that provide energy storage and energy generation. This project aims to develop novel advanced computational methods to study electron and proton transfer processes in liquid electrolytes from first principles. The outcome will be a design capability for novel electrolyte materials for the water splitting process, industrial electrodeposition of metals and enhanced performance of advanced metal batteries, fuel cells and dye-sensitised solar cells.