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

Результат исследования: Научные публикации в периодических изданияхстатья

6 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаанглийский
Страницы (с-по)126-132
Число страниц7
ЖурналChemical Physics Letters
Том619
DOI
СостояниеОпубликовано - 5 янв 2015
Опубликовано для внешнего пользованияДа

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