Calcium-decorated graphene for hydrogen storage: A van der Waals density functional study
β Scribed by V. Wang; H. Mizuseki; H.P. He; G. Chen; S.L. Zhang; Y. Kawazoe
- Book ID
- 116376174
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 767 KB
- Volume
- 55
- Category
- Article
- ISSN
- 0927-0256
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π SIMILAR VOLUMES
We use density functional theory ΝDFTΝ with a recently developed van der Waals density functional ΝvdW-DFΝ to study the adsorption of graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and AlΝ111Ν surfaces. In contrast to the local-density approximation ΝLDAΝ which predicts relatively strong binding for Ni,Co,
The van der Waals vdW or dispersion interaction between distant sections of a molecular or condensed matter system contributes part of the correlation energy. This dispersion part is missed, or is given at best unreliably, by the usual local and gradient functionals for the exchangeαcorrelation ener