Theoretical studies on the disproportionation of carbon monoxide on nickel clusters.

スポンサーリンク

概要

• 論文の詳細を見る

• In the framework of CNDO (Complete neglect of differential overlap method, VOIP (Valence orbital ionization potential) has been evaluated using the method of Anno and Sakai and for exchange integrals Wolfsberg–Helmholtz approximation has been used. With these the problem of parametrization with reference to transition metals becomes rather less troublesome. In its present form the method has been used for studying the disproportionation of carbon monoxide on a nickel cluster having five atoms. A large number of theoretical models were devised, which are based upon various mechanistic possibilities; for each of these, bond energies between different atoms were calculated and plotted against the distance, with an aim of studying the formation and desorption of CO<SUB>2</SUB>. The present studies suggest that this reaction may follow a dissociative path, where in the first step one molecule of CO dissociates, leaving adsorbed carbon and oxygen on the Ni surface, followed by subsequent reaction of this adsorbed oxygen with another molecule of CO from the gas phase or it may follow disproportionation.

• 公益社団法人 日本化学会の論文

著者

• Srivastava Arun

  Chemistry Department, University of Allahabad

• Kojima Isao

  Chemistry Department, Tokyo Institute of Technology

• Miyazaki Eizo

  Chemistry Department, Tokyo Institute of Technology

関連論文

• Theoretical studies on the disproportionation of carbon monoxide on nickel clusters.

スポンサーリンク