Enhanced stability of hydrogen atoms at the graphene/graphane interface of nanoribbons

TL;DR

This study uses density functional theory to show that hydrogen atoms are more thermally stable at the graphene/graphane interface in nanoribbons, with higher diffusion barriers than on pristine graphene, enabling improved material stability.

Contribution

It demonstrates that engineering the graphene/graphane interface significantly enhances hydrogen atom stability in nanoribbons, a novel approach for material stability improvement.

Findings

Hydrogen diffusion barriers are 2.86 eV (zigzag) and 3.17 eV (armchair).

Diffusion barrier on pristine graphene is only ~0.3 eV.

Interface engineering increases hydrogen stability.

Abstract

The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86 and 3.17 eV, respectively, while the diffusion barrier of an isolated H atom on pristine graphene was only ~0.3 eV. These results unambiguously demonstrate that the thermal stability of GGNRs can be enhanced significantly by increasing the hydrogen diffusion barriers through graphene/graphane interface engineering. This may provide new insights for viable applications of GGNRs.