Quasimolecular Stable Forms of Oxygen on Silver Surface. Theoretical Analysis by the Density Functional Theory Method Full article
| Journal |
Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169 |
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| Output data | Year: 2000, Volume: 154, Number: 1-2, Pages: 257-270 Pages count : 14 DOI: 10.1016/S1381-1169(99)00395-7 | ||
| Tags | DFT, Dissociative and associative oxygen forms, Ethylene epoxidation, Quantum chemical calculations, Quasimolecular ozone-like oxygen species, Silver | ||
| Authors |
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| Affiliations |
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Funding (2)
| 1 | Russian Foundation for Basic Research | 96-15-97571 |
| 2 | Russian Foundation for Basic Research | 99-03-32419 |
Abstract:
A quantum chemical investigation of possible associative oxygen forms on defective silver surface has been performed with the use of gradient-corrected density functional theory (DFT) in the cluster approximation. A surface defect was simulated by a cation vacancy (V). Cluster models (M1: Ag12 and M2: O3Ag12) of an active adsorption site (AS) with a vacancy were chosen on the basis of the structure of high-temperature layered silver oxide. The adsorbed layer on the defective surface was simulated by three oxygen atoms. For the atomic and associative (molecular) forms, the computations gave two stable structures of the adsorbed layer with C3V and C2V symmetry. The quasimolecular C2V structure –Ag–O–Oep–O–Ag– resembling metal ozonides is by 44 kcal/mol more stable than the atomic C3V structure. The C2V structure is singlet and has an electrophilic epoxidizing oxygen atom Oep. A theoretical estimation of the density of states (DOS) in the quasimolecular oxygen form revealed a complex structure below the 4d band. Additional DOS peaks in this region are due to associative O–O bonds.
Cite:
Avdeev V.I.
, Boronin A.I.
, Koshcheev S.V.
, Zhidomirov G.M.
Quasimolecular Stable Forms of Oxygen on Silver Surface. Theoretical Analysis by the Density Functional Theory Method
Journal of Molecular Catalysis A: Chemical. 2000. V.154. N1-2. P.257-270. DOI: 10.1016/S1381-1169(99)00395-7 WOS Scopus РИНЦ ANCAN OpenAlex
Quasimolecular Stable Forms of Oxygen on Silver Surface. Theoretical Analysis by the Density Functional Theory Method
Journal of Molecular Catalysis A: Chemical. 2000. V.154. N1-2. P.257-270. DOI: 10.1016/S1381-1169(99)00395-7 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Jun 1, 1999 |
| Accepted: | Oct 11, 1999 |
| Published print: | Mar 20, 2000 |
| Published online: | Apr 5, 2000 |
Identifiers:
| Web of science: | WOS:000086257200030 |
| Scopus: | 2-s2.0-0034688693 |
| Elibrary: | 13335657 |
| Chemical Abstracts: | 2000:221145 |
| Chemical Abstracts (print): | 132:242487 |
| OpenAlex: | W1985799065 |