scholarly journals Engendering Unprecedented Activation of Oxygen Evolution via Rational Pinning of Ni Oxidation State in Prototypical Perovskite: Close Juxtaposition of Synthetic Approach and Theoretical Conception

ACS Catalysis ◽  
2021 ◽  
pp. 985-997
Author(s):  
Rebecca Pittkowski ◽  
Spyridon Divanis ◽  
Mariana Klementová ◽  
Roman Nebel ◽  
Shahin Nikman ◽  
...  
Keyword(s):  
Oxygen Evolution ◽  
Oxidation State ◽  
Synthetic Approach ◽  
Ni Oxidation ◽  
Theoretical Conception ◽  
Close Juxtaposition ◽  
Activation Of Oxygen

scholarly journals Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO2

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4139
Author(s):  
Barbora Vénosová ◽  
Ingrid Jelemenská ◽  
Jozef Kožíšek ◽  
Peter Rapta ◽  
Michal Zalibera ◽  
...  
Keyword(s):  
Quantum Theory ◽  
Oxidation State ◽  
Central Atom ◽  
Population Analysis ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Theoretical Methods ◽  
Ni Oxidation ◽  
Shed Light

Two 15-membered octaazamacrocyclic nickel(II) complexes are investigated by theoretical methods to shed light on their affinity forwards binding and reducing CO2. In the first complex 1[NiIIL]0, the octaazamacrocyclic ligand is grossly unsaturated (π-conjugated), while in the second 1[NiIILH]2+ one, the macrocycle is saturated with hydrogens. One and two-electron reductions are described using Mulliken population analysis, quantum theory of atoms in molecules, localized orbitals, and domain averaged fermi holes, including the characterization of the Ni-CCO2 bond and the oxidation state of the central Ni atom. It was found that in the [NiLH] complex, the central atom is reduced to Ni0 and/or NiI and is thus able to bind CO2 via a single σ bond. In addition, the two-electron reduced 3[NiL]2− species also shows an affinity forwards CO2.

scholarly journals How Oxidation State and Lattice Distortion influence the Oxygen Evolution Activity in Acid of Iridium Double Perovskites

2021 ◽  
Author(s):  
Maria Retuerto ◽  
Laura Pascual ◽  
Oriol Piqué ◽  
Paula Kayser ◽  
Mohamed Abdel Salam ◽  
...  
Keyword(s):  
Oxygen Evolution ◽  
Oxidation State ◽  
Lattice Distortion ◽  
Double Perovskites ◽  
Highly Active

In view of iridium’s scarceness and high cost, Ir-containing catalysts for water electrolyzers should have low loadings and maximal utilization. Here, we studied low-Ir-content, highly active, double perovskites (Sr2MIrO6, M...

ChemInform Abstract: Novel Layered Lithium Nitridonickelates; Effect of Li Vacancy Concentration on N Coordination Geometry and Ni Oxidation State.

ChemInform ◽  
2010 ◽  
Vol 30 (39) ◽  
pp. no-no
Author(s):  
Marten G. Barker ◽  
Alexander J. Blake ◽  
Peter P. Edwards ◽  
Duncan H. Gregory ◽  
Thomas A. Hamor ◽  
...  
Keyword(s):  
Oxidation State ◽  
Vacancy Concentration ◽  
Coordination Geometry ◽  
Ni Oxidation
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