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Theoretical Study on the Decomposition of NO via Dimer in the Presence of Cu
Author(s) -
Sun Yueming,
Zhang Yuan,
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.200300102
Subject(s) - dimer , chemistry , adsorption , copper , decomposition , molecule , crystallography , computational chemistry , organic chemistry
The interaction between NO molecules and copper atoms has been studied at the B3LYP/Lanl2DZ level. The results show that the NO molecules can be stably adsorbed on the adjacent Cu atoms to form the co‐adsorption configurations and the dimer‐adsorption configurations. The relative energies indicate that the structure of NO adsorbed on the Cu with N‐down is more stable than any other structure in the NO co‐adsorption models, and the NO atop adsorption is less stable than the others. On the other hand, the N‐N bond is strengthened, while the N‐O bond is weakened in the NO dimer adsorption models. It indicates that the formation of NO dimer is propitious to the NO direct decomposition on the copper surface. The intermediates of NO decomposing to N 2 O or N 2 via dimer on the copper surface are found. The calculation results reasonably explain that the NO can be directly decomposed via the dimer configurations on the adjacent Cu atoms.