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Title: First-principles study of nitric oxide oxidation on Pt(111) versus Pt overlayer on 3d transition metals

Catalytic oxidation of NO to NO{sub 2} is a significant research interest for improving the quality of air through exhaust gas purification systems. In this paper, the authors studied this reaction on pure Pt and Pt overlayer on 3d transition metals using kinetic Monte Carlo simulations coupled with density functional theory based first principles calculations. The authors found that on the Pt(111) surface, NO oxidation proceeds via the Eley–Rideal mechanism, with O{sub 2} dissociative adsorption as the rate-determining step. The oxidation path via the Langmuir–Hinshelwood mechanism is very slow and does not significantly contribute to the overall reaction. However, in the Pt overlayer systems, the oxidation of NO on the surface is more thermodynamically and kinetically favorable compared to pure Pt. These findings are attributed to the weaker binding of O and NO on the Pt overlayer systems and the binding configuration of NO{sub 2} that promotes easier N-O bond formation. These results present insights for designing affordable and efficient catalysts for NO oxidation.
Authors:
 [1] ;  [2] ;  [3]
  1. Department of Precision Science and Technology and Applied Physics, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871 (Japan)
  2. Graduate School of Engineering, University of Fukui, 3-9-1 Bunkyo, Fukui 910-8507 (Japan)
  3. Department of Precision Science and Technology and Applied Physics, Center for Atomic and Molecular Technologies, and Center for Continuing Professional Development, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871 (Japan)
Publication Date:
OSTI Identifier:
22392145
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Vacuum Science and Technology. A, Vacuum, Surfaces and Films; Journal Volume: 33; Journal Issue: 2; Other Information: (c) 2014 American Vacuum Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING; AIR; CATALYSTS; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; LAYERS; MONTE CARLO METHOD; NITRIC OXIDE; NITROGEN DIOXIDE; OXIDATION; PURIFICATION; SURFACES; TRANSITION ELEMENTS