Hydrogen adsorption on calcium-decorated single layer germanene: An ab initio study

Abstract

Renewable energy is the most promising solution to the current energy crisis. Hydrogen fuel is a possible source of renewable energy and much interest has been invested in it. However, technological constraints prevent the realization of this industry such as the inefficient storage problem. In this study, the storage program was dealt with a materials-based hydrogen storage approach. Materials-based hydrogen storage has a lightweight property that is very advantageous for onboard applications. The material used is a Ca decorated germanene surface. The study uses spin-polarized DFT for all calculations. Structural configurations were determined for the pristine and decorated germanene. The hollow site was found to be the preferred site for adsorption. The H₂ was introduced to the decorated system and was found to be adsorbed after relaxation.