Water oxidation versus hydroxylation by the terminal oxo center of the Fe(III)-hydroxide: DFT predictions

Aleksandr A. Shubin, Viktor Yu. Kovalskii, Sergey Ph. Ruzankin +2

The O-O coupling process is considered on terminal monocoordinated oxo centers in the gamma FeOOH hydroxide modeled by iron tetramer cubane cluster with the Fe4O4 core. The density…