May 20, 2020 · Herein, we combine electrochemical measurements, operando X-ray scattering and absorption spectroscopy, and density functional theory (DFT) calculations to elucidate the catalytically active...

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 calculations of the OER use an acidic reaction mechanism and the standard hydrogen electrode (SHE) as reference electrode.

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, nanospheres and nanotubes. The electron transfer and distribution between adjacent Ir and O atoms were evaluated using Mulliken charge analysis.

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 show that, depending on the binding energy, unrestricted DFT calculations may yield considerably higher binding energies than restricted DFT calculations.

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 to the equilibrium...

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 alkaline...

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 tetrahedral Co termination (A-layer) lowers η from 0.63 …

Density functional theory (DFT) simulations of the oxygen evolution reaction (OER) are considered essential for understanding the limitations of water splitting. Most DFT calculations of the OER use an acidic reaction mechanism and the standard hydrogen electrode (SHE) as reference electrode.

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 electronic structure and adsorption energy between the active sites and intermediates.

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 gained much attention due to their high atom utilization, stronger stability, and …