Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations
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- 22 January 2008
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 77 (3), 035427
- https://doi.org/10.1103/physrevb.77.035427
Abstract
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.Keywords
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This publication has 33 references indexed in Scilit:
- ForewordSolid State Communications, 2007
- Detection of individual gas molecules adsorbed on grapheneNature Materials, 2007
- Defect-induced magnetism in graphenePhysical Review B, 2007
- The rise of grapheneNature Materials, 2007
- Graphene: carbon in two dimensionsMaterials Today, 2007
- Irradiation-Induced Magnetism in Graphite: A Density Functional StudyPhysical Review Letters, 2004
- Hallmark of Perfect GraphenePhysical Review Letters, 2004
- Theoretical evaluation of hydrogen storage capacity in pure carbon nanostructuresThe Journal of Chemical Physics, 2003
- Hydrogen storage using carbon adsorbents: past, present and futureApplied Physics A, 2001
- Storage of hydrogen in single-walled carbon nanotubesNature, 1997