In-situ structure and catalytic mechanism of NiFe and CoFe layered ...
May 20, 2020 · Herein, we combine electrochemical measurements, operando X-ray scattering and absorption spectroscopy, and density functional theory (DFT) calculations to elucidate the …
Oxygen evolution reaction (OER) mechanism under alkaline and …
Mar 11, 2021 · Density functional theory (DFT) simulations of the oxygen evolution reaction (OER) are considered essential for understanding the limitations of water splitting. Most DFT …
First-principles simulation of oxygen evolution reaction (OER ...
Jul 15, 2021 · Using density functional theory (DFT) calculations, a theoretical study of the OER electrocatalyst was conducted with three types of IrO 2 bulk-like surface structures: nanowires, …
Modeling the Oxygen Evolution Reaction on Metal Oxides: The …
Feb 3, 2014 · Using both the restricted and unrestricted formalism, we have performed a DFT–PBE study of the key OER intermediates on 10 nonmagnetic metal oxide surfaces. We …
Iridium metallene oxide for acidic oxygen evolution catalysis
Oct 14, 2021 · Density functional theory (DFT) calculations reveal that the binding of hydroxyl groups on the 1T-IrO 2 is an endothermic process with an optimized free energy uphill closing …
Key activity descriptors of nickel-iron oxygen evolution ... - Nature
Dec 2, 2020 · Efficient oxygen evolution reaction (OER) electrocatalysts are pivotal for sustainable fuel production, where the Ni-Fe oxyhydroxide (OOH) is among the most active catalysts for …
Influence of Fe and Ni Doping on the OER Performance at the Co
Apr 22, 2021 · Our results indicate that Ni doping at an octahedral site in the surface layer reduces the overpotential from 0.46 to 0.34 V. Likewise, Fe doping at an octahedral site at the …
Density functional theory (DFT) simulations of the oxygen evolution reaction (OER) are considered essential for understanding the limitations of water splitting. Most DFT calculations …
Advances in ORR, OER, and HER of fullerenes and derivatives: From DFT …
Jun 1, 2023 · DFT calculations have shown that heteroatom doping and metal/non-meta encapsulated fullerenes can greatly enhance the electrocatalytic activity by tuning the …
The DFT and Machine Learning Method Accelerated the Discovery …
Jan 2, 2024 · The oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER) are crucial for the conversion of clean energy. Recently, dual-metal-site catalysts (DMSCs) have …
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