The Routes of Association of (Hydro)oxo centers on Iron Hydroxide at the Water Oxidation Process: DFT Predictions Научная публикация
| Журнал |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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| Вых. Данные | Год: 2015, Том: 619, Страницы: 126-132 Страниц : 7 DOI: 10.1016/j.cplett.2014.11.061 | ||
| Ключевые слова | PAIRED ORBITALS; DETERMINANT; IRON(III; )COMPLEXES; EVOLUTION; DIOXYGEN | ||
| Авторы |
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| Организации |
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Информация о финансировании (1)
| 1 | Российский научный фонд | 14-13-01155 |
Реферат:
The formation of the Osingle bondO bond in the water oxidation catalyzed by the iron hydroxides was modeled with the Fe4O4(OH)4 and Fe2O2(OH)4 complexes by means of the density functional theory. Consideration of the local minima and transition states for various routes of the association of oxo- and hydroxo-centers reveals a determinative role of the oxyl radical center FeIIIsingle bondOradical dot− in facilitating this process. The preferable scenario comprises two steps: (1) the abstraction of the electron and proton from the initial complex leaving behind a ferryl FeO group, and (2) the incorporation of ferryl oxygen into the tetramer edge to form peroxo group.
Библиографическая ссылка:
Shubin A.A.
, Ruzankin S.P.
, Zilberberg I.L.
, Taran O.P.
, Parmon V.N.
The Routes of Association of (Hydro)oxo centers on Iron Hydroxide at the Water Oxidation Process: DFT Predictions
Chemical Physics Letters. 2015. V.619. P.126-132. DOI: 10.1016/j.cplett.2014.11.061 WOS Scopus РИНЦ CAPlusCA OpenAlex
The Routes of Association of (Hydro)oxo centers on Iron Hydroxide at the Water Oxidation Process: DFT Predictions
Chemical Physics Letters. 2015. V.619. P.126-132. DOI: 10.1016/j.cplett.2014.11.061 WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
| Поступила в редакцию: | 4 окт. 2014 г. |
| Принята к публикации: | 26 нояб. 2014 г. |
| Опубликована online: | 2 дек. 2014 г. |
| Опубликована в печати: | 5 янв. 2015 г. |
Идентификаторы БД:
| Web of science: | WOS:000347104600025 |
| Scopus: | 2-s2.0-84916919857 |
| РИНЦ: | 23961419 |
| Chemical Abstracts: | 2014:2018090 |
| Chemical Abstracts (print): | 162:144944 |
| OpenAlex: | W2015884484 |