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The Routes of Association of (Hydro)oxo centers on Iron Hydroxide at the Water Oxidation Process: DFT Predictions Full article

Общее Language: Английский, Genre: Full article,
Status: Published, Source type: Original
Journal Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448
Output data Year: 2015, Volume: 619, Pages: 126-132 Pages count : 7 DOI: 10.1016/j.cplett.2014.11.061
Authors Shubin Aleksandr A. 1 , Ruzankin Sergey Ph. 1 , Zilberberg Igor L. 1 , Taran Oxana P. 1 , Parmon Valentin N. 1
Affiliations
1 Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, Prospekt Akademika Lavrentieva 5, Novosibirsk 630090, Russia

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 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
Dates:
Submitted: Oct 4, 2014
Accepted: Nov 26, 2014
Published online: Dec 2, 2014
Published print: Jan 5, 2015
Identifiers:
publication_identifier.wos_identifier_type WOS:000347104600025
publication_identifier.scopus_identifier_type 2-s2.0-84916919857
publication_identifier.rinz_identifier_type 23961419
publication_identifier.accession_number_identifier_type 2014:2018090
publication_identifier.chemical_accession_number_identifier_type 162:144944
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