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Updated: Feb 26, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Tracking the FeIV(O) intermediate and O-O bond formation of a nonheme iron catalyst for water oxidation
Bing Yang1, Qing-Qing Yang, Xin Jiang
1Key Laboratory of Photochemical Conversion and Optoelectronic Materials, Technical Institute of Physics and Chemistry & University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, P. R. China. lzwu@mail.ipc.ac.cn.
Abstract:
To identify the short-lived, highly-active iron intermediate generated in situ for water oxidation, we describe here a new complex 1 by subtle modulation of the TPA ligand and succeed in capturing the high-valent FeIV(O) species, which is responsible for the O-O bond formation and oxygen evolution with higher efficiency.
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