Computational characterization of single-electron transfer steps in water oxidation

Adiran de Aguirre, Ignacio Funes-Ardoiz, Feliu Maseras

Research output: Contribution to journalArticleResearch

2 Citations (Scopus)

Abstract

© 2019 by the authors. 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 functional theory (DFT) calculations on the reactivity of a specific copper complex active in water oxidation that reacts through two consecutive single-electron transfers. Both inner-sphere (through transition state location) and outer-sphere (through Marcus theory) mechanisms are analyzed. The first electron transfer is found to operate through outer-sphere, and the second one through inner-sphere. The current work proposes a scheme for the systematic study of single-electron transfer in water oxidation catalysis and beyond.
Original languageEnglish
Article number32
JournalInorganics
Volume7
DOIs
Publication statusPublished - 1 Jan 2019

Keywords

  • DFT
  • Marcus theory
  • Mechanisms
  • Single-electron transfer
  • Water oxidation

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