Reorganization Energies for Interfacial Proton-Coupled Electron Transfer to a Water Oxidation Catalyst

Mendeley Data2024-05-17 更新2024-06-30 收录

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Mathematica notebooks and related data for calculation of the rate constants

创建时间：

2024-02-10

Reorganization Energies for Interfacial Proton-Coupled Electron Transfer to a Water Oxidation Catalyst

Mathematica notebooks and related data for calculation of the rate constants

NIAID Data Ecosystem00

Data and analyses for first proton-coupled electron transfer of water oxidation at the BiVO₄-water interface

This entry provides original trajectories of on-the-fly probability enhanced sampling (OPES) and of molecular dynamics simulations and images of nudged-elastic band (NEB) calculation. Jupyter notebook

DataCite Commons2026-03-12 更新30

Data and analyses for first proton-coupled electron transfer of water oxidation at the BiVO₄-water interface

DataCite Commons2026-03-12 更新00

Interfacial Proton-Coupled Electron Transfer via Localized Trap States on Metal Oxide Surfaces

Proton-coupled electron transfer (PCET) reactions on semiconducting metal oxide surfaces often involve charged defects in the form of electron or hole polarons. Herein, vibronically nonadiabatic PCET

Figshare00

Data and analyses for first proton-coupled electron transfer of water oxidation at the BiVO₄-water interface

DataCite Commons2026-03-12 更新00