Year: 2000
Type: article
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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.481411
Authors: J. S. Arellano, L. M. Molina, A. Rubio, J. A. Alonso
Institution: Universidad de Valladolid
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2009965280