Density functional study of adsorption of molecular hydrogen on graphene layers

2000/02/16 by J. S. Arellano, L. M. Molina, A. Rubio +1 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Graphene research and applications #Hydrogen Storage and Materials #physics.chem-ph

paper · pdf · doi:10.1063/1.481411

11 pages, 6 figures, several errata corrected, submitted to the Journal of Chemical Physics

arxiv created 2000/02/16 · openalex publication_date 2000/05/08 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/01

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.

Citations

• Self-interaction correction to density-functional approximations for many-electron systems
• Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients
• Self-Consistent Equations Including Exchange and Correlation Effects

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• Pillared Graphene: A New 3-D Network Nanostructure for Enhanced Hydrogen Storage