期刊
ACS CATALYSIS
卷 4, 期 10, 页码 3307-3319出版社
AMER CHEMICAL SOC
DOI: 10.1021/cs500668k
关键词
catalysis; nitric oxide reduction; platinum; density functional theory; maximum rate analysis; reaction mechanism
资金
- DOE-BES, Office of Chemical Sciences [DE-FG02-05ER15731]
- NSF
- Department of Energy's Office of Biological and Environmental Research located at PNNL
- U.S. Department of Energy, Office of Science [DE-AC02-06CH11357, DE-AC02-05CH11231]
Reaction pathways are explored for low temperature (e.g., 400 K) reduction of nitric oxide by hydrogen on Pt(111). First-principles electronic structure calculations based on periodic, self-consistent density functional theory (DFT-GGA, PW91) are employed to obtain thermodynamic and kinetic parameters for proposed reaction schemes on Pt(111). The surface of Pt(111) during NO reduction by H-2 at low temperatures is predicted to operate at a high NO coverage, and this environment is explicitly taken into account in the DFT calculations. Maximum rate analyses are performed to assess the most likely reaction mechanisms leading to formation of N2O, the major product observed experimentally at low temperatures. The results of these analyses suggest that the reaction most likely proceeds via the addition of at least two H atoms to adsorbed NO, followed by cleavage of the N-O bond.
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