Kuriakose, Nishamol and Vanka, Kumar and Kadam, Shantanu (2011) A Theoretical Study of Metal-Metal Cooperativity in the Homogeneous Water Gas Shift Reaction. Inorganic Chemistry, 51 (1). pp. 377-385. ISSN 0020-1669

PDF - Submitted Version
Download (1743Kb) | Preview


The possibility of metal-metal cooperativity in improving the yield of the homogeneous Water Gas Shift reaction (WGSR) has been investigated through full quantum mechanical (QM) density functional theory (DFT) calculations. The calculations indicate that bi-metallic catalysts would be likely to be more highly active than mono-nuclear metal based catalysts for the WGSR. The results have implications for the design of improved WGSR catalysts in the future.

Item Type: Article
Subjects: Theory and Computational Science
Depositing User: Miss Nishamol Kuriakose
Date Deposited: 07 Feb 2012 07:51
Last Modified: 07 Feb 2012 07:51
URI: http://ncl.csircentral.net/id/eprint/101

Actions (login required)

View Item View Item