Density functional study of adsorption of molecular hydrogen on graphene layers

By J. S. Arellano, L. M. Molina, Á. Rubio, J. A. A. U. A. M. Azcapotzalco, U. Valladolid. 2000

278 citations recorded by the source corpus.

Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the most stable configuration of H2 is physisorbed above the center of a hexagon. Barriers for classical diffusion are, however, very small.

Subfields: Materials Chemistry, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/8252a99d9b3b467b2f46e7a462b2dfd8930cf93c

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In Materials Chemistry

1. Hui‐Ming Cheng
2. Zhong‐Shuai Wu
3. W. Ren
4. Zhengxiao Guo
5. Srinivas Gadipelli
6. Feng Li
7. Guangmin Zhou
8. S. Pei

Citations in the corpus

• Hydrogen adsorption behavior of graphene above critical temperature (2009, background): “[6] Arellano JS, Molina LM, Rubio A, Alonso JA.”
• Graphene-based materials: synthesis and gas sorption, storage and separation (2015, background): “The H2 interaction with graphene in bulk graphite is a localised phenomenon therefore adsorption generally restricted to the outermost graphene plane [96].”