Periodic surface calculations on chemisorption of H2 on a Ni surface |
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Authors: | Hisayoshi Kobayashi Satohiro Yoshida Kenichi Fukui Kimio Tarama Hiroshi Kato |
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Affiliation: | Department of Hydrogen Chemistry, Faculty of Engineering, Kyoto University, Kyoto, Japan;College of General Education, Nagoya University, Nagoya, Japan |
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Abstract: | The periodic model of finite surfaces has been employed to investigate the localizability of the chemisorption interaction and to examine the validity of the cluster model. The adsorbate—surface interaction is estimated by the usual perturbation method. The model is applied to chemisorption of hydrogen molecule on a Ni(100) surface. As for the present calculations, the period model is shown to be advantageous over the cluster model in representing both the adsorbate-free surface state and the adsorbate—surface interaction. |
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