Atomistic DFT Simulations are Promising Techniques for the Discovery of Hydrogen Storage Materials

Efficient hydrogen storage for automobiles necessitates materials with high storage capacities, moderate dehydrogenation temperatures, and rapid kinetics for desorption and absorption. However, there are presently no known materials that exhibit all of these qualities and can be reversed. In this presentation, we provide a summary of our recent endeavours focused on creating a fundamental computational method for identifying new hydrogen storage materials. To ensure effectiveness, this technique necessitates the following essential capabilities: (i) precise forecasting of thermodynamics related to decomposition, (ii) anticipation of crystal structures for hydrides that are not yet identified, and (iii) prediction of preferred decomposition and dehydrogenation temperatures. This study demonstrates the capability of atomistic DFT modelling in identifying new materials suitable for hydrogen storage applications.