A DFT study the solvent effects of H2 adsorption on Cu(h k l) surface |
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| Authors: | Zhijun ZuoWei Huang Peide Han |
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| Institution: | a Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China
b College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China |
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| Abstract: | Density functional theory (DFT) combined with conductor-like solvent model (COSMO) have been performed to study the solvent effects of H2 adsorption on Cu(h k l) surface. The result shows H2 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 H2 orientation with respect to Cu(h k l) surfaces is not a determining parameter. In liquid paraffin, when H2 adsorbs vertically on Cu(h k l) surface, solvent effects not only influences the adsorptive stability, but also improves the ability of H2 activation; When H2 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 H2 parallel adsorption on Cu(h k l) surfaces at 3/4 and 1 ML coverages due to the repulsion between adsorbed H2 molecules. |
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| Keywords: | DFT H2 Cu Solvent effects Adsorption |
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