Catalytic role of pre-adsorbed CO in platinum-based catalysts: The reduction of SO 2 by CO on Pt l Au m (CO) n

Gao, Guo-Ping, Wei, Shi-Hao, Gu, Xiao, & Duan, Xiang-Mei (2013) Catalytic role of pre-adsorbed CO in platinum-based catalysts: The reduction of SO 2 by CO on Pt l Au m (CO) n. Physical Chemistry Chemical Physics, 15(31), pp. 12846-12851.

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Abstract

Using density functional theory, we have investigated the catalytic properties of bimetallic complex catalysts PtlAum(CO)n (l + m = 2, n = 1–3) in the reduction of SO2 by CO. Due to the strong coupling between the C-2p and metal 5d orbitals, pre-adsorption of CO molecules on the PtlAum is found to be very effective in not only reducing the activation energy, but also preventing poisoning by sulfur. As result of the coupling, the metal 5d band is broadened and down-shifted, and charge is transferred from the CO molecules to the PtlAum. As SO2 is adsorbed on the catalyst, partial charge moves to the anti-σ bonding orbitals between S and O in SO2, weakening the S–O bond strength. This effect is enhanced by pre-adsorbing up to three CO molecules, therefore the S–O bonds become vulnerable. Our results revealed the mechanism of the excellent catalytic properties of the bimetallic complex catalysts.

Impact and interest:

5 citations in Scopus
5 citations in Web of Science®
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ID Code: 74074
Item Type: Journal Article
Refereed: Yes
DOI: 10.1039/C3CP44712J
ISSN: 1463-9084
Subjects: Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > PHYSICAL CHEMISTRY (INCL. STRUCTURAL) (030600) > Catalysis and Mechanisms of Reactions (030601)
Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > THEORETICAL AND COMPUTATIONAL CHEMISTRY (030700) > Theoretical and Computational Chemistry not elsewhere classified (030799)
Divisions: Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2013 Royal Society of Chemistry
Deposited On: 16 Jul 2014 23:29
Last Modified: 24 Jun 2017 18:47

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