dorsal/arxiv
View SchemaDensity Functional Study of adsorption of molecular hydrogen on graphene layers
| Authors | J. S. Arellano, L. M. Molina, A. Rubio, J. A. Alonso |
|---|---|
| Categories | |
| ArXiv ID | physics/0002015 |
| URL | https://arxiv.org/abs/physics/0002015 |
| DOI | 10.1063/1.481411 |
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 an hexagon. Barriers for classical diffusion are, however, very small.
{
"annotation_id": "b51de2d3-bd97-4576-87cd-20b2b9297635",
"date_created": "2026-03-02T18:00:28.961000Z",
"date_modified": "2026-03-02T18:00:28.961000Z",
"file_hash": "e4ff7e896dd2979668a3ad5bb66063eb4963134cf73ea638a4b80214880147de",
"private": false,
"record": {
"abstract": "Density functional theory has been used to study the adsorption of molecular\nH2 on a graphene layer. Different adsorption sites on top of atoms, bonds and\nthe center of carbon hexagons have been considered and compared. We conclude\nthat the most stable configuration of H2 is physisorbed above the center of an\nhexagon. Barriers for classical diffusion are, however, very small.",
"arxiv_id": "physics/0002015",
"authors": [
"J. S. Arellano",
"L. M. Molina",
"A. Rubio",
"J. A. Alonso"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1063/1.481411",
"title": "Density Functional Study of adsorption of molecular hydrogen on graphene layers",
"url": "https://arxiv.org/abs/physics/0002015"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "f90e2199-2f4c-4bc5-8295-346d6c566e26",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}