Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
64068 | Journal of Energy Chemistry | 2013 | 5 Pages |
Abstract
Graphene-based materials are promising for hydrogen production and storage. In this work, using density functional theory calculations, we explored how a hydroxyl group influences H2 dissociation on graphene. Presence of the hydroxyl group makes the binding of H atom with graphene stronger, as the binding energy of H atom with the hydroxyl-modified graphene is higher than that with the pristine graphene. The para-site is the most favorable site for H2 dissociation on both the pristine and hydroxyl-modified graphene. The energy barrier of H2 dissociation at para-site on the pristine graphene is 3.10 eV whereas that on the hydroxyl-modified graphene is 2.46 eV, indicating a more facile H2 dissociation on the hydroxyl-modified graphene.
Related Topics
Physical Sciences and Engineering
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Authors
Ning Wang, Likun Wang, Qinggang Tan, Yun-Xiang Pan,