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Reduction of Nitric Oxide over Rutile‐supported Cu Surfaces: A Quantum Chemical Study
Author(s) -
Tan Kai,
Lin MengHai,
Wang NanQin,
Zhang QianEr
Publication year - 2005
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200591479
Subject(s) - chemistry , rutile , decomposition , stoichiometry , adsorption , density functional theory , quantum chemical , cluster (spacecraft) , computational chemistry , nitric oxide , molecule , oxide , inorganic chemistry , reduction (mathematics) , organic chemistry , computer science , programming language , geometry , mathematics
The adsorption and decomposition of NO on the stoichiometric rutile‐supported Cu surfaces have been studied by means of density functional calculations with an embedded cluster model. The calculation results indicate that NO is favorably adsorbed as O‐down and could easily attach another NO molecule to form N 2 O intermediate or directly be dissociated into N 2 and O 2 . On the basis of the calculated energetics, possible mechanism of NO decomposition reaction has been proposed.