Theoretical studies on the catalytic oxidation of carbon monoxide on nickel clusters.
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概要
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Complete neglect of differential overlap (CNDO) molecular orbital calculations using the method of Anno and Sakai for the evaluation of the valence orbital ionization potential (VOIP) were performed with the aim of studying the oxidation of carbon monoxide on nickel clusters. A cluster surface was assumed to be preadsorbed with oxygen and the variation of various bond energies with the approach of a carbon monoxide molecule was studied for different models. Various possibilities for the reaction path are discussed in the light of the theoretical findings and it is suggested that at a low coverage of oxygen the reaction may follow a Langmuir–Hinshelwood path, whereas at a high coverage, an Eley–Rideal path might be more probable.
- 公益社団法人 日本化学会の論文
著者
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Miyazaki Eizo
Department Of Chemistry Tokyo Institute Of Technology
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Srivastava A.
Department Of Chemistry H. B. Technological Institute
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Kojima Isao
Department of Applied Chemistry, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466-8555, Japan
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Srivastava A.
Department of Chemistry, Tokyo Institute of Technology
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