The routes of association of (hydro)oxo centers on iron hydroxide at the water oxidation process: DFT predictions

Aleksandr A. Shubin, Sergey Ph Ruzankin, Igor L. Zilberberg, Oxana P. Taran, Valentin N. Parmon

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

The formation of the O-O 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 FeIII - O•- 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.

Original languageEnglish
Pages (from-to)126-132
Number of pages7
JournalChemical Physics Letters
Volume619
DOIs
Publication statusPublished - 5 Jan 2015
Externally publishedYes

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