scholarly journals Molecular Water Oxidation Catalysis: Characterization of Subnanosecond Processes and Ruthenium “Green Dimer” Formation

2021 ◽  
Author(s):  
Iwona Grądzka-Kurzaj ◽  
Mateusz Gierszewski ◽  
Brian J. J. Timmer ◽  
Marcin Ziółek
Keyword(s):  
Water Oxidation ◽  
Oxidation Catalysis ◽  
Molecular Water ◽  
Dimer Formation ◽  
Water Oxidation Catalysis

Differentiating Homogeneous and Heterogeneous Water Oxidation Catalysis: Confirmation that [Co4(H2O)2(α-PW9O34)2]10– Is a Molecular Water Oxidation Catalyst

2013 ◽  
Vol 135 (38) ◽  
pp. 14110-14118 ◽  
Author(s):  
James W. Vickers ◽  
Hongjin Lv ◽  
Jordan M. Sumliner ◽  
Guibo Zhu ◽  
Zhen Luo ◽  
...  
Keyword(s):  
Water Oxidation ◽  
Oxidation Catalysis ◽  
Oxidation Catalyst ◽  
Molecular Water ◽  
Water Oxidation Catalysis

scholarly journals Computational Characterization of Single-Electron Transfer Steps in Water Oxidation

Inorganics ◽  
2019 ◽  
Vol 7 (3) ◽  
pp. 32 ◽  
Author(s):  
Adiran de Aguirre ◽  
Ignacio Funes-Ardoiz ◽  
Feliu Maseras
Keyword(s):  
Electron Transfer ◽  
Water Oxidation ◽  
Density Functional ◽  
Outer Sphere ◽  
Oxidation Catalysis ◽  
Single Electron ◽  
Single Electron Transfer ◽  
Inner Sphere ◽  
Water Oxidation Catalysis

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.

scholarly journals Molecular water oxidation catalysis by zwitterionic carboxylate bridge-functionalized bis-NHC iridium complexes

2019 ◽  
Vol 9 (6) ◽  
pp. 1437-1450 ◽  
Author(s):  
Raquel Puerta-Oteo ◽  
M. Victoria Jiménez ◽  
Jesús J. Pérez-Torrente
Keyword(s):  
Water Oxidation ◽  
Oxidation Catalysis ◽  
Molecular Water ◽  
Iridium Complexes ◽  
Intermediate Species ◽  
Carboxylate Bridge ◽  
Water Oxidation Catalysis ◽  
High Valent

Carboxylate functionalized bis-NHC ligands allow for the stabilization of high-valent iridium intermediate species involved in homogeneous water oxidation catalysis.

scholarly journals High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis

2021 ◽  
Author(s):  
Michael Craig ◽  
Max Garcia-Melchor
Keyword(s):  
Density Functional Theory ◽  
Water Oxidation ◽  
High Throughput Screening ◽  
Density Functional ◽  
Rational Design ◽  
Oxidation Catalysis ◽  
Molecular Water ◽  
Future Research ◽  
Functional Theory ◽  
Water Oxidation Catalysis

In this work we study a library of 444 hypothetical complexes for the OER composed of distinct metals (Cr, Mn, Fe, Ru, Co & Ni) and ligand skeletons. These were analysed using density functional theory via different functionals to drive interesting insights and suggestions for future research of this reaction.

scholarly journals An Iron(III) Complex with Pincer Ligand—Catalytic Water Oxidation through Controllable Ligand Exchange

Reactions ◽  
2020 ◽  
Vol 1 (1) ◽  
pp. 16-36
Author(s):  
Sahir M. Al-Zuraiji ◽  
Dávid Lukács ◽  
Miklós Németh ◽  
Krisztina Frey ◽  
Tímea Benkó ◽  
...  
Keyword(s):  
Indium Tin Oxide ◽  
Photoelectron Spectroscopy ◽  
Water Oxidation ◽  
Active Form ◽  
Oxidation Catalysis ◽  
Molecular Water ◽  
Pincer Ligands ◽  
Pincer Ligand ◽  
X Ray ◽  
Water Oxidation Catalysis

Pincer ligands occupy three coplanar sites at metal centers and often support both stability and reactivity. The five-coordinate [FeIIICl2(tia-BAI)] complex (tia-BAI− = 1,3-bis(2’-thiazolylimino)isoindolinate(−)) was considered as a potential pre-catalyst for water oxidation providing the active form via the exchange of chloride ligands to water molecules. The tia-BAI− pincer ligand renders water-insolubility to the Fe–(tia-BAI) assembly, but it tolerates the presence of water in acetone and produces electrocatalytic current in cyclic voltammetry associated with molecular water oxidation catalysis. Upon addition of water to [FeIIICl2(tia-BAI)] in acetone the changes in the Fe3+/2+ redox transition and the UV-visible spectra could be associated with solvent-dependent equilibria between the aqua and chloride complex forms. Immobilization of the complex from methanol on indium-tin-oxide (ITO) electrode by means of drop-casting resulted in water oxidation catalysis in borate buffer. The O2 detected by gas chromatography upon electrolysis at pH 8.3 indicates >80% Faraday efficiency by a TON > 193. The investigation of the complex/ITO assembly by scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), X-ray photoelectron spectroscopy (XPS) before and after electrolysis, and re-dissolution tests suggest that an immobilized molecular catalyst is responsible for catalysis and de-activation occurs by depletion of the metal.

scholarly journals Foot of the Wave Analysis for Mechanistic Elucidation and Benchmarking Applications in Molecular Water Oxidation Catalysis

ChemSusChem ◽  
2016 ◽  
Vol 9 (23) ◽  
pp. 3361-3369 ◽  
Author(s):  
Roc Matheu ◽  
Sven Neudeck ◽  
Franc Meyer ◽  
Xavier Sala ◽  
Antoni Llobet
Keyword(s):  
Water Oxidation ◽  
Oxidation Catalysis ◽  
Molecular Water ◽  
Wave Analysis ◽  
Water Oxidation Catalysis

scholarly journals High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis

2021 ◽  
Author(s):  
Michael Craig ◽  
Max Garcia-Melchor
Keyword(s):  
Density Functional Theory ◽  
Water Oxidation ◽  
High Throughput Screening ◽  
Density Functional ◽  
Rational Design ◽  
Oxidation Catalysis ◽  
Molecular Water ◽  
Future Research ◽  
Functional Theory ◽  
Water Oxidation Catalysis

In this work we study a library of 444 hypothetical complexes for the OER composed of distinct metals (Cr, Mn, Fe, Ru, Co & Ni) and ligand skeletons. These were analysed using density functional theory via different functionals to drive interesting insights and suggestions for future research of this reaction.

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