The External Electric Field Effect to Hydrogen Storage on B-N Co-Doped Graphene Surface Decorated by Metal Atoms: A DFT Study

Abstract

Hydrogen has been concerned to be ideal clean energy. However, some challenges have to be addressed before hydrogen will become an available energy carrier. For instance, the volumetric energy of hydrogen has an issue such as controlling in ambient conditions with reliable utilities. Recently, carbon based materials such as graphene and carbon nanotubes have been designed for hydrogen storage due to their large surface area, lightweight, and tunable properties. Controlling the binding strength of metal atoms with that of the boron (B) and nitrogen (N) co-doped graphene (BNDG) surface is an essential issue in applying hydrogen storage. Recent studies have shown that the bonding strength between the metal atom and the substrate can be controlled using an external electric field. In this study, we have considered BNDG and investigated its hydrogen storage capacity by decorating different metal atoms. We utilize the DFT calculations study to investigate the hydrogen storage properties materials. By applying an external electric field on the Ti3 decorated BNDG sheet, we have demonstrated that the adsorption energy of H2 molecules can increase substantially and thereby tune the overall hydrogen storage capacity.