scholarly journals Revisiting O-O Bond Formation through Outer-Sphere Water Molecules versus Bimolecular Mechanisms in Water-Oxidation Catalysis (WOC) by Cp*Ir Based Complexes

2018 ◽  
Vol 2019 (15) ◽  
pp. 2093-2100 ◽  
Author(s):  
Farhan A. Pasha ◽  
Albert Poater ◽  
Sai V. C. Vummaleti ◽  
Theodorus de Bruin ◽  
Jean M. Basset ◽  
...  
Keyword(s):  
Water Oxidation ◽  
Bond Formation ◽  
Outer Sphere ◽  
Oxidation Catalysis ◽  
Water Molecules ◽  
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 Effect of water frustration on water oxidation catalysis in the nanoconfined interlayers of layered manganese oxides birnessite and buserite

2021 ◽  
Author(s):  
Ravneet K. Bhullar ◽  
Michael J. Zdilla ◽  
Michael L. Klein ◽  
Richard C. Remsing
Keyword(s):  
Electron Transfer ◽  
Water Oxidation ◽  
Manganese Oxides ◽  
Reorganization Energy ◽  
Oxidation Catalysis ◽  
Water Molecules ◽  
Effect Of Water ◽  
Geometric Frustration ◽  
Water Oxidation Catalysis

Reacting out of frustration: unlike buserite, the nanoconfined interlayer of birnessite results in geometric frustration of water molecules, which decreases the Marcus reorganization energy of electron transfer and enhances water oxidation catalysis.

The effect of interlayer stacking arrangements in two dimensional NiOOH on water oxidation catalysis

2021 ◽  
Author(s):  
Eitan Yohanan ◽  
Maytal Caspary Toroker
Keyword(s):  
Water Oxidation ◽  
Clean Energy ◽  
Oxidation Catalysis ◽  
Water Molecules ◽  
Two Dimensional ◽  
Hydrogen Fuel ◽  
Energy Field ◽  
Water Oxidation Catalysis ◽  
Renewable Hydrogen

Electrolysis of water to produce green and renewable hydrogen fuel is of great interest in clean energy field. water molecules can be decomposed to hydrogen and oxygen through catalysis. catalytic...

Competitive oxygen-18 kinetic isotope effects expose O–O bond formation in water oxidation catalysis by monomeric and dimeric ruthenium complexes

2014 ◽  
Vol 5 (3) ◽  
pp. 1141-1152 ◽  
Author(s):  
Alfredo M. Angeles-Boza ◽  
Mehmed Z. Ertem ◽  
Rupam Sarma ◽  
Christian H. Ibañez ◽  
Somnath Maji ◽  
...  
Keyword(s):  
Water Oxidation ◽  
Isotope Effects ◽  
Bond Formation ◽  
Transition States ◽  
Ruthenium Complexes ◽  
Kinetic Isotope Effects ◽  
Oxidation Catalysis ◽  
Kinetic Isotope ◽  
Water Oxidation Catalysis

Competitive 18O KIEs on water oxidation catalysis provide a probe of transition states for O–O bond formation.

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