Catalytic reduction of SO2 by CO over Pt l Au m (CO) n: a first-principles investigation

Gao, Guo-Ping, Wei, Shi-Hao, & Duan, Xiang-Mei (2012) Catalytic reduction of SO2 by CO over Pt l Au m (CO) n: a first-principles investigation. Journal of Physical Chemistry C, 116(47), pp. 24930-24934.

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The catalytic activities, to the reduction of SO2 by CO, of clusters PtlAum (l + m = 2) with or without preadsorbing CO molecules are investigated using first-principles density functional theory. We find that the PtAu(CO)n (n = 1–3) clusters show more excellent catalytic properties than either pure metallic catalysts. Preadsorption of CO to the catalysts could effectively avoid platinum-based catalyst sulfur poisoning; as more CO molecules preadsorbed to the catalysts, the energy barriers for the carbonyl sulfide (COS) molecule’s desorption from the catalyst are remarkably decreased. We propose an ideal catalytic cycle to simultaneously get rid of SO2 and CO over the catalysts PtAu(CO)3.

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6 citations in Web of Science®

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ID Code: 74075
Item Type: Journal Article
Refereed: Yes
DOI: 10.1021/jp306620b
ISSN: 1932-7455
Subjects: Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > PHYSICAL CHEMISTRY (INCL. STRUCTURAL) (030600)
Divisions: Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2012 American Chemical Society
Deposited On: 16 Jul 2014 23:38
Last Modified: 17 Jul 2014 23:06

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