Theoretical modeling of electrochemical proton-coupled electron transfer
Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …
electrocatalytic processes. A vast array of theoretical and computational methods have been …
Dielectric continuum methods for quantum chemistry
JM Herbert - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
Direct evidence for a sequential electron transfer–proton transfer mechanism in the PCET reduction of a metal hydroxide catalyst
The proton-coupled electron transfer (PCET) mechanism for the reaction Mox–OH+ e–+
H+→ Mred–OH2 was determined through the kinetic resolution of the independent electron …
H+→ Mred–OH2 was determined through the kinetic resolution of the independent electron …
Cation-dependent interfacial structures and kinetics for outer-sphere electron-transfer reactions
The kinetics of aqueous outer-sphere electron-transfer (ET) reactions are determined in
large part by noncovalent electrostatic interactions that originate from the surrounding …
large part by noncovalent electrostatic interactions that originate from the surrounding …
Extended hydrogen bond networks for effective proton-coupled electron transfer (PCET) reactions: the unexpected role of thiophenol and its acidic channel in …
N Berg, S Bergwinkl, P Nuernberger… - Journal of the …, 2021 - ACS Publications
Preorganization and aggregation in photoredox catalysis can significantly affect reactivities
or selectivities but are often neglected in synthetic and mechanistic studies, since the …
or selectivities but are often neglected in synthetic and mechanistic studies, since the …
Mechanistic Insights into Surfactant-Modulated Electrode–Electrolyte Interface for Steering H2O2 Electrosynthesis
Y Fan, Y Chen, W Ge, L Dong, Y Qi… - Journal of the …, 2024 - ACS Publications
Electrocatalytic reactions taking place at the electrified electrode–electrolyte interface
involve processes of proton-coupled electron transfer. Interfacial protons are delivered to the …
involve processes of proton-coupled electron transfer. Interfacial protons are delivered to the …
Kinetic evidence that the solvent barrier for electron transfer is absent in the electric double layer
Classical capacitance studies have revealed that the first layer of water present at an
aqueous metal–electrolyte interface has a dielectric constant less than 1/10th of that of bulk …
aqueous metal–electrolyte interface has a dielectric constant less than 1/10th of that of bulk …
Electron transfer reorganization energies in the electrode–electrolyte double layer
The total reorganization energy, λ, for interfacial electron transfer, ET, from a conductive
electrode to redox-active molecules at fixed positions within the electric double layer, EDL …
electrode to redox-active molecules at fixed positions within the electric double layer, EDL …
Hot carrier extraction from 2D semiconductor photoelectrodes
R Austin, YR Farah, T Sayer… - Proceedings of the …, 2023 - National Acad Sciences
Hot carrier-based energy conversion systems could double the efficiency of conventional
solar energy technology or drive photochemical reactions that would not be possible using …
solar energy technology or drive photochemical reactions that would not be possible using …
Electrical double layer design for proton-coupled electron transfer electrode processes: Recent advances in well-defined Electrode–Electrolyte interface
Understanding the roles of the electrical double layer (EDL) structure in proton-coupled
electron transfer (PCET) electrode processes is important for designing high-performance …
electron transfer (PCET) electrode processes is important for designing high-performance …