Disproportionation of Carbon Monoxide on the Surface of Titanium and Vanadium Clusters.

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概要

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• In the framework of CNDO (Complete Neglect of Differential Overlap method) VOIP (Valance Orbital Ionization Potential) has been evaluated using the method of Anno and Sakai and for exchange integrals Wolfsberg–Helmholtz approximation has been used. The method has been used for studying the disproportiontion of carbon monoxide on titanium and vanadium clusters having two atoms respectively. A large number of theoretical models were designed, based upon various mechanistic possibilities. The bond energies between different atoms have been plotted against the distance, for the purpose of studying the formation and desorption of CO<SUB>2</SUB>. The present studies suggest that the disproportionation of CO on titanium cluster may follow a dissociative path while in case of vanadium cluster this reaction may follow a disproportionation, where disproportionation involves a reaction between a 'bridge site' adsorbed CO molecule with a gas phase CO molecule.

• 公益社団法人 日本化学会の論文

著者

• Srivastava Arun

  Department of Chemistry, University of Allahabad

• Kojima Isao

  Analytical Chemistry Division, National Chemical Laboratory for Industry

• Tewari Kamla

  Department of Chemistry, University of Allahabad

関連論文

• A new version of inclusion of overlap charges in .OMEGA.-technique. .PI.-Bond energies, heats of formation, and resonance energies of conjugated hydrocarbons.
• Disproportionation of Carbon Monoxide on the Surface of Titanium and Vanadium Clusters.

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