Funding from the Irish Research Council
This project is a necessary extension to the FET-proactive HERMES, studying metal-surface models. In the MHSVAC project, we focus on defective palladium-hydride and palladium-deuteride nanoparticles. Metal-hydrides have been found to generate excess amounts of heat within electrochemical processes and until today it remains unclear what the atomic structure is and which process are taking place. From a computational chemistry perspective, we will study the stability of metal hydride nanoparticles (metal-hydride and metal-deuteride), the effect of hydrogen vacancies on the stability of metal hydrides, hydrogen transfer reactions in and on metal-hydride systems and their electrocatalytic actvity. To accomplish this, new computational methods will need to be developed.