Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 21(20), p. 14919-14926, 2018
DOI: 10.1039/c8cp00687c
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Theoretical insights into the reactivity of Fe-based catalysts for water oxidation: the role of electron-withdrawing groups
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Abstract
The relative catalytic efficiency of a series of Fe-based water oxidation catalysts is elucidated by comprehensive calculations using density functional theory methods.