The Routes of Association of (Hydro)oxo centers on Iron Hydroxide at the Water Oxidation Process: DFT Predictions Full article
| Journal |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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| Output data | Year: 2015, Volume: 619, Pages: 126-132 Pages count : 7 DOI: 10.1016/j.cplett.2014.11.061 | ||
| Tags | PAIRED ORBITALS; DETERMINANT; IRON(III; )COMPLEXES; EVOLUTION; DIOXYGEN | ||
| Authors |
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| Affiliations |
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Funding (1)
| 1 | Russian Science Foundation | 14-13-01155 |
Abstract:
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.
Cite:
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 ANCAN 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 ANCAN OpenAlex
Dates:
| Submitted: | Oct 4, 2014 |
| Accepted: | Nov 26, 2014 |
| Published online: | Dec 2, 2014 |
| Published print: | Jan 5, 2015 |
Identifiers:
| Web of science: | WOS:000347104600025 |
| Scopus: | 2-s2.0-84916919857 |
| Elibrary: | 23961419 |
| Chemical Abstracts: | 2014:2018090 |
| Chemical Abstracts (print): | 162:144944 |
| OpenAlex: | W2015884484 |