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• W2022048400 abstract "Abstract Density functional theory (DFT) combined with conductor-like solvent model (COSMO) have been performed to study the solvent effects of H 2 adsorption on Cu( h k l ) surface. The result shows H 2 can not be parallel adsorbed on Cu( h k l ) surface in gas phase and only vertical adsorbed. At this moment, the binding energies are small and H 2 orientation with respect to Cu( h k l ) surfaces is not a determining parameter. In liquid paraffin, when H 2 adsorbs vertically on Cu( h k l ) surface, solvent effects not only influences the adsorptive stability, but also improves the ability of H 2 activation; When H 2 vertical adsorption on Cu( h k l ) surface at 1/4 and 1/2 coverage, H–H bond is broken by solvent effects. However, no stable structures at 3/4 and 1 ML coverage are found, indicating that it is impossible to get H 2 parallel adsorption on Cu( h k l ) surfaces at 3/4 and 1 ML coverages due to the repulsion between adsorbed H 2 molecules." @default.
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• W2022048400 date "2012-02-01" @default.
• W2022048400 modified "2023-10-16" @default.
• W2022048400 title "A DFT study the solvent effects of H2 adsorption on Cu(hkl) surface" @default.
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• W2022048400 doi "https://doi.org/10.1016/j.apsusc.2011.09.024" @default.
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