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Theoretical study of CO adsorption on the NiCu(110) system
Author(s) -
Castellani Norberto J.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560410406
Subject(s) - nickel , copper , ligand (biochemistry) , chemistry , adsorption , matrix (chemical analysis) , electronic structure , computational chemistry , inorganic chemistry , chemical physics , organic chemistry , biochemistry , receptor , chromatography
The electronic influence of the matrix on several adsorption sites of the CO/NiCu(110) system has been studied using a semiempirical molecular orbital calculation. A negative ligand effect of a copper matrix on monometallic nickel sites and a less important ligand effect of a nickel matrix on copper sites have been found and explained in base on the electronic structure. Bridge nickel–copper sites show an intermediate negative ligand effect within a Cu matrix. The results of the theoretical calculation are compared with the available experimental data.