Forms of Chemisorbed Oxygen on Ag(111): NDDO/MC Semiempirical Investigation Full article
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 1999, Volume: 40, Number: 3, Pages: 350-357 Pages count : 8 DOI: 10.1007/BF02700629 | ||
| Tags | ETHYLENE EPOXIDATION; OLEFIN EPOXIDATION; SURFACE; MODEL;MECHANISM; O-2; Ag; High Occupied Molecular Orbital; Bond Energy; Subsurface Layer; Silver Atom; Atomic Adsorption | ||
| Authors |
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| Affiliations |
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Funding (4)
| 1 | Russian Foundation for Basic Research | 96-03-34200 |
| 2 | Russian Foundation for Basic Research | 96-15-97571 |
| 3 | Russian Foundation for Basic Research | 97-03-33646 |
| 4 | Siberian Branch of the Russian Academy of Sciences |
Abstract:
The atomic and molecular adsorption of oxygen on Ag(111) is calculated by the NDDO/MC semiempirical method. The Ag38 cluster with a rhombic 16-atomic upper (active) face is employed. To model the metallic properties of silver, we used the self-consistent procedure of equalization of the HOMO of the cluster to the experimental Fermi level. Two surface and three subsurface stable sites of atomic adsorption of oxygen are found. According to the results of calculations, molecular adsorption of oxygen is energetically unfavorable but corresponds to the local minimum on the potential energy surface. The role of subsurface oxygen in the activation of the oxygen atom on the surface is discussed.
Cite:
Zilberberg I.L.
, Milov M.A.
, Zhidomirov G.M.
Forms of Chemisorbed Oxygen on Ag(111): NDDO/MC Semiempirical Investigation
Journal of Structural Chemistry. 1999. V.40. N3. P.350-357. DOI: 10.1007/BF02700629 WOS Scopus РИНЦ ANCAN OpenAlex
Forms of Chemisorbed Oxygen on Ag(111): NDDO/MC Semiempirical Investigation
Journal of Structural Chemistry. 1999. V.40. N3. P.350-357. DOI: 10.1007/BF02700629 WOS Scopus РИНЦ ANCAN OpenAlex
Original:
Зильберберг И.Л.
, Милов М.А.
, Жидомиров Г.М.
Формы хемосорбированного кислорода на поверхности Ag(111):квантовохимическое исследование полуэмпирическим методом NDDO/MC
Журнал структурной химии. 1999. Т.40. №3. С.422-430. РИНЦ
Формы хемосорбированного кислорода на поверхности Ag(111):квантовохимическое исследование полуэмпирическим методом NDDO/MC
Журнал структурной химии. 1999. Т.40. №3. С.422-430. РИНЦ
Dates:
| Submitted: | Jan 13, 1998 |
| Published print: | May 1, 1999 |
Identifiers:
| Web of science: | WOS:000084374600002 |
| Scopus: | 2-s2.0-0033261124 |
| Elibrary: | 31837200 |
| Chemical Abstracts: | 2000:12204 |
| Chemical Abstracts (print): | 132:142406 |
| OpenAlex: | W2022798187 |