Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations

TL;DR

This study uses first-principles calculations to explore how hydrogen affects graphene's electronic, structural, and magnetic properties, revealing potential for hydrogen storage and the conditions for magnetism.

Contribution

It provides detailed insights into hydrogen-induced effects on graphene's properties, including magnetism, energy barriers, and structural distortions, with a focus on different layer configurations.

Findings

Magnetism survives only at very low hydrogen concentrations.

Hydrogen pairs are generally nonmagnetic.

Graphene shows promise for hydrogen storage applications.

Abstract

Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can survives only at very low concentrations of hydrogen (single-atom regime) whereas hydrogen pairs with optimized structure are usually nonmagnetic. Chemisorption energy as a function of hydrogen concentration is calculated, as well as energy barriers for hydrogen binding and release. The results confirm that graphene can be perspective material for hydrogen storage. Difference between hydrogenation of graphene, nanotubes, and bulk graphite is discussed.