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

By D. Boukhvalov, M. Katsnelson, A. Lichtenstein. 2007

711 citations recorded by the source corpus.

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.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/8d3e179e1ef8a8fcc5218ee2bda51d7199ae333a

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In Electrical and Electronic Engineering

In Materials Chemistry

Citations in the corpus

Recent advances in graphene based polymer composites (2010, neutral): “142nm [119–121].”
Emergence of magnetism in graphene materials and nanostructures (2010, background): “This leads to quenching of the defect-induced magnetic moments (Boukhvalov et al., 2008; Yazyev, 2008b).”