Computational Modelling of Solid-State Hydrogen Storage Materials

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Significant effort has been devoted to searching for alternative solid-state hydrogen storage materials over the last few decades. Many different types of solid-state materials have been studied, and among them, intermetallic hydrides and complex metal hydrides have received significant attention, because they can operate at moderate conditions and have relatively high gravimetric hydrogen densities. However, some of these materials suffer from poor thermodynamics, kinetics or reversibility. In collaboration with our experimental collaborators at Nottingham, this project aims to understand the composition-structure-property correlations of solid-state hydrogen storage materials through accurate density functional theory simulations of both existing and hypothetical materials. Fundamental understanding will be derived, and new materials design strategies will be informed from these atomistic simulations, with which we will design new solid-state hydrogen storage materials with improved kinetic and thermodynamic properties for hydrogen storage applications. Working alongside our Nottingham-based experimental collaborators, the most promising candidate materials discovered from the computational simulations will be synthesised and characterised, and their hydrogen storage properties will be validated by experiments. This project also forms part of our ongoing collaboration with Sandia National Laboratories in the US on joint experimental-computational studies of hydrogen storage materials. The successful candidate will have the opportunity to visit Sandia National Laboratories to carry out joint research activities during their PhD.