Quantum-chemical study of model chemisorption structures on copper-containing catalysts. Communication 1. Ab-initio calculations of CuCO and CuCO+

Quantum-chemical study of model chemisorption structures on copper-containing catalysts. Communication 1. Ab-initio calculations of CuCO and CuCO+ Full article

Journal

Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science
ISSN: 2376-8444 , E-ISSN: 0568-5230

Output data

Year: 1986, Volume: 35, Number: 2, Pages: 260-263 Pages count : 4 DOI: 10.1007/bf00952902

Authors

Kuzminskii M.B. ¹ , Bagatur'yants A.A. ¹ , Kazanskii V.B. ¹

Affiliations

1	N. D. Zelinskii Institute of Organic Chemistry, Academy of Sciences of the USSR, Moscow

1. According to data obtained in ab-initio calculations in the SCF approximation, there is no bonding of CO to Cuδ, whereas the energy of interaction of CO with Cu+ is 0.85 eV; this indicates the possibility of chemisorption of CO on CU (I) centers that are present in copper-containing catalysts for methanol synthesis. 2. In CuCO and CuCO+, donor-acceptor interaction predominates over dative. Coordination of CO leads to an approach of its upper 5σ and 1π levels. The force constant of the CO bond decreases upon coordination on Cuδ, but increases upon coordination on Cu+. 3. An analysis has been made of the dependence of the calculated results on the selection of the basis.

Kuzminskii M.B. , Bagatur'yants A.A. , Kazanskii V.B.
Quantum-chemical study of model chemisorption structures on copper-containing catalysts. Communication 1. Ab-initio calculations of CuCO and CuCO+
Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science. 1986. V.35. N2. P.260-263. DOI: 10.1007/bf00952902 OpenAlex

≡ OpenAlex:

W1988839997