The electric field as a novel switch for uptake/release of hydrogen storage in nitrogen doped graphene

TL;DR

This study shows that an electric field can act as a switch to control hydrogen uptake and release in nitrogen-doped graphene, making it a promising reversible hydrogen storage material.

Contribution

The paper demonstrates, through density functional theory, that an electric field significantly enhances hydrogen dissociation and diffusion on N-doped graphene, enabling reversible storage.

Findings

Electric field facilitates hydrogen dissociation on N-doped graphene.

Hydrogen can be released efficiently by removing the electric field.

N-doped graphene shows promise as a reversible hydrogen storage material.

Abstract

Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes.