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.

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...

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...

1 day ago · A dispersion-corrected DFT (DFT-D) scheme was used to describe van der Waals (vdW) interactions. The solution effect of water was accounted for using a conductor-like screening model (COSMO). [ 32 ] During coordinate relaxation, the tolerances for energy and force were 1 × 10 −5 Ha and 0.002 Ha Å −1 , respectively, with a maximum ...

Apr 8, 2025 · The oxygen evolution reaction (OER) has, in recent years, attracted great interest from scientists because of its prime role in a number of renewable energy technologies. ... According to a DFT study by Rossmeisl et al. [13,14] in AEM, the *O intermediate (M-O) is then attacked by another H 2 O molecule to form the *OOH intermediate (M-OOH ...

Using density functional theory, we extensively investigate and quantitatively model the mechanism and energetics of the oxygen evolution reaction (OER) on the (001) facets of their inverse-spinel structure, thought as the most abundant orientations under reaction conditions.

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.

Mar 28, 2025 · However, the oxygen evolution reaction (OER) poses a significant obstacle in this process. The sluggish OER is a bottleneck in the efficacy of the industrial electrolysis process, and its mechanism has proved challenging to identify experimentally. ... (DFT) results, it was observed that the addition of zinc ions speeds up the electron transfer ...