Atomic and Molecular Forms of Oxygen on Ag(331). Theoretical Analysis Using the DFT Method 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: 343-349 Pages count : 7 DOI: 10.1007/BF02700628 | ||
Tags | SILVER SURFACES; ATMOSPHERIC-PRESSURE; ELECTRONIC-STRUCTURE; PARTIAL OXIDATION; HIGH-TEMPERATURE; BASIS SETS; ADSORPTION; Ag(110); CHEMISORPTION; Ag | ||
Authors |
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Affiliations |
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Funding (2)
1 | Russian Foundation for Basic Research | 96-03-34200 |
2 | Russian Foundation for Basic Research | 96-15-97571 |
Abstract:
Oxygen adsorption on Ag(331) is analyzed in a cluster approximation using the density functional theory (DFT) method. Adsorption centers (AC) for the bridge (S2) and three-center (S3) coordinations of oxygen are identified on the stepwise face Ag(331) and the Ag-O bond energies at these centers are calculated. For atomic adsorption, the Ag-O bond strength varies from 50 to 65 kcal/mole, depending on AC. The heat of molecular adsorption DH = 5 kcal/mole for S2(L1-L2) type AC. The molecule is oriented parallel to Ag(110) between the terraces with R(O-O) = 1.34 A Calculations showed that the ground state of the O2/Ag20(331) system is a triplet, but a part of spin density is delocalized on silver atoms, so that the spin density on oxygen ρs(O) = 0.46 (ρs = 1.0 for the free O2 molecule). The energy of the singlet state is 9 kcal/mole greater than that of the ground state.
Cite:
Avdeev V.I.
, Zhidomirov G.M.
Atomic and Molecular Forms of Oxygen on Ag(331). Theoretical Analysis Using the DFT Method
Journal of Structural Chemistry. 1999. V.40. N3. P.343-349. DOI: 10.1007/BF02700628 WOS Scopus РИНЦ
Atomic and Molecular Forms of Oxygen on Ag(331). Theoretical Analysis Using the DFT Method
Journal of Structural Chemistry. 1999. V.40. N3. P.343-349. DOI: 10.1007/BF02700628 WOS Scopus РИНЦ
ArticleLinkType.TRANSLATED_TO_ORIGINAL:
Авдеев В.И.
, Жидомиров Г.М.
Атомарные и молекулярные формы кислорода на грани Ag(331). Теоретический анализ методом DFT
Журнал структурной химии. 1999. Т.40. №3. С.413-421. РИНЦ
Атомарные и молекулярные формы кислорода на грани Ag(331). Теоретический анализ методом DFT
Журнал структурной химии. 1999. Т.40. №3. С.413-421. РИНЦ
Dates:
Submitted: | Jan 9, 1998 |
Published print: | May 1, 1999 |
Identifiers:
Web of science | WOS:000084374600001 |
Scopus | 2-s2.0-0033262425 |
Elibrary | 13783284 |
Chemical Abstracts | 2000:12203 |
Chemical Abstracts (print) | 132:142405 |
OpenAlex | W2039925747 |