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

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.

8 pages 8 figures (accepted to Phys. Rev. B)

References in corpus (3)

• Induced Magnetic Ordering by Proton Irradiation in Graphite
• On the roughness of single- and bi-layer graphene membranes
• Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study

Cited by in corpus (6)

• Modeling of graphite oxide
• Imaging and Dynamics of Light Atoms and Molecules on Graphene
• Magnetism in Disordered Graphene and Irradiated Graphite
• Adsorbate-limited conductivity of graphene
• Tuning the gap in bilyaer graphene using chemical functionalization: DFT calculations
• Modeling vacancies and hydrogen impurities in graphene: A molecular point of view