A Density Functional Study of Ozone and Oxygen Surface Structures on Ni(110) Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2001, Volume: 42, Number: 6, Pages: 888-893 Pages count : 6 DOI: 10.1023/A:1015088131056 | ||||
Tags | Nickel; Ozone; High Oxygen; Exchange Correlation; Decomposition Reaction | ||||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Foundation for Basic Research | 00-15-97441 |
Abstract:
The dissociative and molecular forms of O3 adsorbed on nickel were studied by the density functional method (Becke3LYP exchange correlation functional). The energy profile of the ozone decomposition reaction (O3)gas ⇒ (O3)ads ⇒ (O2)ads+1/2O2↑ on the Ni10 surface cluster was calculated. As opposed to the weakly bound molecular form of oxygen on transition metals, ozone forms a tightly bound surface compound on the surface of nickel. It is attempted to evaluate the heat of oxygen adsorption on the “defective” surface of Ni using the model of the surface cluster Ni13 with a vacancy □. The positions of the “surface” nickel atoms before and after their interaction with the adsorbate were calculated. It is shown that substantial relaxation of the “surface” nickel atoms takes place in the course of adsorption. The possibility of stabilization of the molecular ozone-like form of oxygen on the surface of transition metals in conditions of high oxygen coating extent is discussed.
Cite:
Zakharov I.I.
, Shapovalova I.N.
, Zakharova O.I.
, Tatarchenko G.O.
, Tyupalo N.F.
A Density Functional Study of Ozone and Oxygen Surface Structures on Ni(110)
Journal of Structural Chemistry. 2001. V.42. N6. P.888-893. DOI: 10.1023/A:1015088131056 WOS Scopus РИНЦ
A Density Functional Study of Ozone and Oxygen Surface Structures on Ni(110)
Journal of Structural Chemistry. 2001. V.42. N6. P.888-893. DOI: 10.1023/A:1015088131056 WOS Scopus РИНЦ
ArticleLinkType.TRANSLATED_TO_ORIGINAL:
Захаров И.И.
, Шаповалова И.Н.
, Захарова О.И.
, Татарченко Г.О.
, Тюпало Н.Ф.
Неэмпирический расчет методом функционала плотности структуры поверхностных соединений озона и кислорода на Ni(110)
Журнал структурной химии. 2001. Т.42. №6. С.1064-1070. РИНЦ
Неэмпирический расчет методом функционала плотности структуры поверхностных соединений озона и кислорода на Ni(110)
Журнал структурной химии. 2001. Т.42. №6. С.1064-1070. РИНЦ
Dates:
Submitted: | Jan 10, 2001 |
Published print: | Nov 1, 2001 |
Identifiers:
Web of science | WOS:000175657800003 |
Scopus | 2-s2.0-0347083604 |
Elibrary | 14159202 |
Chemical Abstracts | 2002:395838 |
Chemical Abstracts (print) | 136:391415 |
OpenAlex | W176424367 |