2007/10/31 by D. W. Boukhvalov, Danil W. Boukhvalov, M. I. Katsnelson +1 · 8 citations
Engineering · Materials Science · Physics and Astronomy · #Advancements in Battery Materials #Graphene research and applications #Hydrogen Storage and Materials #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.77.035427
published as Phys. Rev. B 77, 035427 (2008) · 8 pages 8 figures (accepted to Phys. Rev. B)
arxiv created 2007/12/28 · openalex publication_date 2008/01/22 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
Density-functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multilayer graphenes are performed. It is found that hydrogen-induced magnetism can survive 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.