Closed and Open-Shell Atomic Oxygen on Silver: Two Distinct Patterns of the O1s Binding Energy and X-Ray Absorption O K-Edge Spectra as Revealed by Density Functional Theory Обзор
| Журнал |
Research on Chemical Intermediates
ISSN: 0922-6168 , E-ISSN: 1568-5675 |
||
|---|---|---|---|
| Вых. Данные | Год: 2004, Том: 30, Номер: 1, Страницы: 75-85 Страниц : 11 DOI: 10.1163/156856704322798061 | ||
| Ключевые слова | Chemisorption, Density functional theory, Ethylene epoxidation, Oxygen, Silver, Theoretical XANES | ||
| Авторы |
|
||
| Организации |
|
Информация о финансировании (2)
| 1 | Совет по грантам Президента Российской Федерации | НШ-1140.2003.3 |
| 2 | Сибирское отделение Российской академии наук | 4.1.16 |
Реферат:
The electronic structure of atomic oxygen adsorbed species is studied by means of the density functional theory in the context of the ethylene epoxidation on the silver surface. The adsorbed oxygen species are modeled by the Ag2O molecule either in its closed (1A1) or open-shell states (3B1 and 1B1). In both open-shell states the 1s level appears to be lower than that in 1A1 by about 2 eV. This is apparently a sequence of the separation of electron pair, occupying the π*-type highest occupied molecular orbital (HOMO), decreasing the electron density at the oxygen center. Such variation of the O1s level for closed and open-shell Ag2O states seems to explain the X-ray photoelectron spectroscopy (XPS) data concerning two distinct atomic oxygen species on silver surface having the O1s binding energy of about 528 and 530 eV, called nucleophilic and electrophilic oxygen, respectively. The X-ray absorption O K-edge spectra (XANES) calculated for two types of the Ag2O states by means of multiple-scattered-Xα-based approach appears to be in a qualitative agreement with those experimentally recorded for nucleophilic and electrophilic oxygen.
Библиографическая ссылка:
Ruzankin S.P.
, Zilberberg I.
, Zhidomirov G.M.
Closed and Open-Shell Atomic Oxygen on Silver: Two Distinct Patterns of the O1s Binding Energy and X-Ray Absorption O K-Edge Spectra as Revealed by Density Functional Theory
Research on Chemical Intermediates. 2004. V.30. N1. P.75-85. DOI: 10.1163/156856704322798061 WOS Scopus РИНЦ CAPlusCA OpenAlex
Closed and Open-Shell Atomic Oxygen on Silver: Two Distinct Patterns of the O1s Binding Energy and X-Ray Absorption O K-Edge Spectra as Revealed by Density Functional Theory
Research on Chemical Intermediates. 2004. V.30. N1. P.75-85. DOI: 10.1163/156856704322798061 WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
| Поступила в редакцию: | 27 сент. 2003 г. |
| Принята к публикации: | 3 нояб. 2003 г. |
| Опубликована в печати: | 1 янв. 2004 г. |
Идентификаторы БД:
| Web of science: | WOS:000220562300004 |
| Scopus: | 2-s2.0-1642398643 |
| РИНЦ: | 13450253 |
| Chemical Abstracts: | 2004:260154 |
| Chemical Abstracts (print): | 140:380926 |
| OpenAlex: | W1987280354 |