Oxygen Adsorption on the Ag(111) Surface: A Quantum Chemical Study by the NDDO/MC Method Full article
| Conference |
Physical Methods for Catalytic Research at the Molecular Level: International memorial K.I. Zamaraev conference 28 Jun - 2 Jul 1999 , Novosibirsk |
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| Journal |
Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169 |
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| Output data | Year: 2000, Volume: 158, Number: 1, Pages: 309-312 Pages count : 4 DOI: 10.1016/S1381-1169(00)00096-0 | ||
| Tags | Chemisorption, Diffusion and migration, Oxygen, Semi-empirical models and model calculations, Silver | ||
| Authors |
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| Affiliations |
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Funding (3)
| 1 | Russian Foundation for Basic Research | 96-15-97571 |
| 2 | Russian Foundation for Basic Research | 97-03-33646 |
| 3 | Siberian Branch of the Russian Academy of Sciences |
Abstract:
The forms of the atomic oxygen adsorbed on the Ag(111) face were investigated using the semi-empirical NDDO/MC method within the modified cluster approximation. Two oxygen positions — surface (over the octahedral hollow) and the subsurface (in the hollow) one — between the first two layers of (111) face were studied. A cross-section of the potential energy for the oxygen penetration into subsurface positions has been computed. A new approach was applied to take into account the lattice relaxation caused by the interaction with adsorbate. The doubly-excited-CI-like correlation corrections to the diffusion and desorption barriers were estimated. The barrier of the oxygen atom diffusion through the surface was shown to be substantially lower than that of the desorption.
Cite:
Milov M.A.
, Zilberberg I.L.
, Ruzankin S.F.
, Zhidomirov G.M.
Oxygen Adsorption on the Ag(111) Surface: A Quantum Chemical Study by the NDDO/MC Method
Journal of Molecular Catalysis A: Chemical. 2000. V.158. N1. P.309-312. DOI: 10.1016/S1381-1169(00)00096-0 WOS Scopus РИНЦ ANCAN OpenAlex
Oxygen Adsorption on the Ag(111) Surface: A Quantum Chemical Study by the NDDO/MC Method
Journal of Molecular Catalysis A: Chemical. 2000. V.158. N1. P.309-312. DOI: 10.1016/S1381-1169(00)00096-0 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Published online: | Jul 18, 2000 |
| Published print: | Sep 8, 2000 |
Identifiers:
| Web of science: | WOS:000089201200039 |
| Scopus: | 2-s2.0-0034623124 |
| Elibrary: | 13353137 |
| Chemical Abstracts: | 2000:498700 |
| Chemical Abstracts (print): | 133:243142 |
| OpenAlex: | W2042023612 |