scholarly journals Flexibility Enhances Reactivity: Redox Isomerism and Jahn–Teller Effects in a Bioinspired Mn4O4 Cubane Water Oxidation Catalyst

ACS Catalysis ◽  
2021 ◽  
pp. 13320-13329
Author(s):  
Ludwig Schwiedrzik ◽  
Vera Brieskorn ◽  
Leticia González
Keyword(s):  
Water Oxidation ◽  
Oxidation Catalyst ◽  
Redox Isomerism ◽  
Jahn Teller

scholarly journals Jahn-Teller Effects in a Vanadate-Stabilized Manganese-Oxo Cubane Water Oxidation Catalyst

2021 ◽  
Author(s):  
Sebastian Mai ◽  
Marcus Holzer ◽  
Anastasia Andreeva ◽  
Leticia González
Keyword(s):  
Water Oxidation ◽  
Oxidation Catalyst ◽  
Jahn Teller

scholarly journals Jahn–Teller Effects in a Vanadate‐Stabilized Manganese‐Oxo Cubane Water Oxidation Catalyst

2021 ◽  
Author(s):  
Sebastian Mai ◽  
Marcus Holzer ◽  
Anastasia Andreeva ◽  
Leticia González
Keyword(s):  
Water Oxidation ◽  
Oxidation Catalyst ◽  
Jahn Teller

scholarly journals A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase

Catalysts ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 493
Author(s):  
Gustavo Cárdenas ◽  
Philipp Marquetand ◽  
Sebastian Mai ◽  
Leticia González
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Water Oxidation ◽  
Mixed Valence ◽  
Oxidation Catalyst ◽  
Synthetic Analogue ◽  
Oxygen Evolving Complex ◽  
Redox Potentials ◽  
Jahn Teller ◽  
Oxygen Evolving

We present a molecular mechanics force field in AMBER format for the mixed-valence manganese vanadium oxide cluster [Mn4V4O17(OAc)3]3−—a synthetic analogue of the oxygen-evolving complex that catalyzes the water oxidation reaction in photosystem II—with parameter sets for two different oxidation states. Most force field parameters involving metal atoms have been newly parametrized and the harmonic terms refined using hybrid quantum mechanics/molecular mechanics reference simulations, although some parameters were adapted from pre-existing force fields of vanadate cages and manganese oxo dimers. The characteristic Jahn–Teller distortions of d4 MnIII ions in octahedral environments are recovered by the force field. As an application, the developed parameters have been used to calculate the redox potential of the [MnIIIMn3IV] ⇌ [Mn4IV]+e− half-reaction in acetonitrile by means of Marcus theory.

Water Oxidation Catalyst via Heterogenization of Iridium Oxides on Silica: A Polyamine-Mediated Route To Achieve Activity and Stability

ACS Catalysis ◽  
2016 ◽  
Vol 6 (9) ◽  
pp. 5699-5705 ◽  
Author(s):  
Nagaraju Shilpa ◽  
Joydeb Manna ◽  
Parasmani Rajput ◽  
Rohit Kumar Rana
Keyword(s):  
Water Oxidation ◽  
Oxidation Catalyst ◽  
Iridium Oxides

Synthesis of nanostructuredβ-Ni(OH)2by electrochemical dissolution–precipitation and its application as a water oxidation catalyst

2016 ◽  
Vol 27 (27) ◽  
pp. 275401 ◽  
Author(s):  
Sang Cheol Jung ◽  
Soong Leong Sim ◽  
Ying Woan Soon ◽  
Chee Ming Lim ◽  
Peter Hing ◽  
...  
Keyword(s):  
Water Oxidation ◽  
Oxidation Catalyst ◽  
Electrochemical Dissolution

scholarly journals Ligand Modification Transforms a Catalase Mimic into a Water Oxidation Catalyst

2014 ◽  
Vol 53 (37) ◽  
pp. 9856-9859 ◽  
Author(s):  
Wei-Tsung Lee ◽  
Salvador B. Muñoz ◽  
Diane A. Dickie ◽  
Jeremy M. Smith
Keyword(s):  
Water Oxidation ◽  
Oxidation Catalyst ◽  
Ligand Modification

A Biomimetic Copper Water Oxidation Catalyst with Low Overpotential

2013 ◽  
Vol 136 (1) ◽  
pp. 273-281 ◽  
Author(s):  
Teng Zhang ◽  
Cheng Wang ◽  
Shubin Liu ◽  
Jin-Liang Wang ◽  
Wenbin Lin
Keyword(s):  
Water Oxidation ◽  
Oxidation Catalyst ◽  
Copper Water ◽  
Low Overpotential
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