期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 111, 期 49, 页码 18258-18263出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp076241b
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资金
- Engineering and Physical Sciences Research Council [GR/S15990/01] Funding Source: researchfish
We have performed density-functional calculations to investigate the adsorption of H2O on perfect and defected graphite (0001) represented by a single graphene sheet. On the perfect surface, the water physisorbs, as expected, with no significant preference for the adsorption site. At a vacancy site, the interaction is much more significant, with a computed binding energy of similar to 210 meV in a weak chemisorption/strong physisorption state. The H2O sits with one H pointing down to a carbon atom, which is pulled out of the plane by similar to 0.55 angstrom. From this physisorption state, dissociative chemisorption will occur after overcoming a barrier of 0.8-0.9 eV (similar to 0.6-0.7 eV relative to the gas-phase). The lowest dissociation barrier obtained is similar to 0.47 eV along a path largely avoiding the physisorption well. The dissociation paths have an intermediate step, in which the molecule partially dissociates to H and OH. Subsequently, the chemisorbed OH stretches, breaking into O and H atoms chemisorbed on separate C atoms on the vacancy with a total exothermicity of similar to 3.21 eV.
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