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Updated: May 11, 2026

10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Electronic effects on single-site iron catalysts for water oxidation
Zoel Codolà1, Isaac Garcia-Bosch, Ferran Acuña-Parés
1Institut de Química Computacional i Catàlisi (IQCC), Universitat de Girona, Campus Montilivi, 17071, Girona, Spain.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|May 29, 2013
Abstract:
Getting in tune: Systematic tuning of the electronic properties of modular non-heme iron coordination complexes can be used to extract important information on the reaction mechanism and intermediates, which, in turn, help to explain the activity of these systems as water oxidation catalysts.
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