Mixed pseudo-potential approach to the on-top chemisorption of atomic hydrogen on the (100) silver surface |
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| Affiliation: | 1. School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;2. Tianjin Key Laboratory of Indoor Air Environmental Quality Control, School of Environmental Science and Engineering, Tianjin University, Tianjin 300350, China;3. State Key Laboratory of Engines, School of Mechanical Engineering, Tianjin University, Tianjin 300350, China;1. School of Energy and Power Engineering, Northeast Electric Power University, Jilin, 132012, China;2. School of Automation Engineering, Northeast Electric Power University, Jilin, 132012, China;3. Department of Engineering Science, University of Oxford, Parks Road, Oxford, OX1 3PJ, UK;1. Centre for Cooperative Research on Alternative Energies (CIC energiGUNE), Basque Research and Technology Alliance (BRTA), Albert Einstein 48, 01510 Miñano (Álava), Spain;2. University of the Basque Country (UPV/EHU), Alameda Urquijo s/n, 48013 Bilbao, Spain |
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| Abstract: | A mixed pseudo-potential approach in which the Ag atoms interacting directly with the adsorbate are treated by dealing explicitly with their 11 valence electrons whereas the remaining atoms are treated as one-electron atoms proves to be satisfactory with respect to the case in which all atoms are treated as 11-electron atoms. This approach permits, on the one hand, an easier interpretation of the results obtained and, on the other hand, the possibility of extending the model without being forced to carry out expensive calculations.The results for the Ag5H and Ag9H systems show that the same interactions are present in the two models, leading to nearly identical values for the adsorbate-surface distance, the vibrational frequency of the adsorbate perpendicular to the surface, and the net charge on the adatom. |
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