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Theoretical Chemical Study on NO Interaction with Cu
Author(s) -
Zhang Yuan,
Sun Yueming,
Cao Ainian,
Liu Juzheng
Publication year - 2003
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200300101
Subject(s) - chemistry , decomposition , quantum chemical , atom (system on chip) , chemical decomposition , potential energy surface , activation energy , gas phase , computational chemistry , phase (matter) , molecule , organic chemistry , computer science , embedded system
Abstract Results of quantum calculations on the decomposition of NO to N 2 O in the presence of Cu are reported. Three approaches of NO interacting with Cu and two decomposition channels via cis ‐ and trans ‐ (NO) 2 dimers have been identified. The configuration of NO approaching the Cu atom with N is more stable than the other two configurations. At low temperature, NO is in favor of decomposing to N 2 O via the trans ‐intermediate Min6 in the presence of the Cu atom, because the decomposition activation energy of this channel is only 61.1 kJ/mol at the B3LYP/Lanl2DZ level, and lower than the other decomposition channel's. The potential energy surface (PES) shows that the cis ‐intermediate Min8 is highly stabilized both thermodynamically and kinetically at low temperature, and the calculation results also suggest that the N‐O bond is more easily dissociated than the Cu‐O bond in the Min8 . Hence, NO decomposition is very different in the gas phase compared with in the presence of Cu.