DOI: 10.1063/1.481411. Density functional study of adsorption of molecular hydrogen on graphene layers

Density functional study of adsorption of molecular hydrogen on graphene layers

10.1063/1.481411

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

Arellano, J. S., Molina, L. M., Rubio, A., & Alonso, J. A. (2000). Density functional study of adsorption of molecular hydrogen on graphene layers. The Journal of Chemical Physics, 112(18), 8114â8119.

Authors 4

J. S. Arellano (first)
L. M. Molina (additional)
A. Rubio (additional)
J. A. Alonso (additional)

References 26 Referenced 271

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 3:49 a.m.)
Indexed	2 weeks, 1 day ago (Aug. 6, 2025, 9:17 a.m.)
Issued	25 years, 3 months ago (May 8, 2000)
Published	25 years, 3 months ago (May 8, 2000)
Published Print	25 years, 3 months ago (May 8, 2000)

Funders 0

None

BibTeX

@article{Arellano_2000, title={Density functional study of adsorption of molecular hydrogen on graphene layers}, volume={112}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.481411}, DOI={10.1063/1.481411}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Arellano, J. S. and Molina, L. M. and Rubio, A. and Alonso, J. A.}, year={2000}, month=may, pages={8114–8119} }

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