Computational Characterization of Single-Electron Transfer Steps in Water Oxidation

Computational Characterization of Single-Electron Transfer Steps in Water Oxidation

The presence of single-electron transfer (SET) steps in water oxidation processes catalyzed by first-row transition metal complexes has been recently recognized, but the computational characterization of this type of process is not trivial. We report a systematic theoretical study based on density f...

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Bibliographic Details
Main Authors: Adiran de Aguirre, Ignacio Funes-Ardoiz, Feliu Maseras
Format: Article
Language:English
Published: MDPI AG 2019-03-01
Series:Inorganics
Subjects:
Marcus theory
DFT
single-electron transfer
water oxidation
mechanisms
Online Access:http://www.mdpi.com/2304-6740/7/3/32

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