Theoretical modeling of electrochemical proton-coupled electron transfer

RE Warburton, AV Soudackov… - Chemical …, 2022 - ACS Publications
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 …

Integration of theory and experiment in the modelling of heterogeneous electrocatalysis

S Hammes-Schiffer, G Galli - Nature Energy, 2021 - nature.com
Heterogeneous electrocatalysis is critical to many energy conversion processes. Theoretical
and computational approaches are essential to interpret experimental data and provide the …

Vibrational Stark shift spectroscopy of catalysts under the influence of electric fields at electrode–solution interfaces

D Bhattacharyya, PE Videla, M Cattaneo, VS Batista… - Chemical …, 2021 - pubs.rsc.org
External control of chemical processes is a subject of widespread interest in chemical
research, including control of electrocatalytic processes with significant promise in energy …

The Solvation-Induced Onsager Reaction Field Rather than the Double-Layer Field Controls CO2 Reduction on Gold

Q Zhu, SK Wallentine, GH Deng, JA Rebstock… - JACS Au, 2022 - ACS Publications
The selectivity and activity of the carbon dioxide reduction (CO2R) reaction are sensitive
functions of the electrolyte cation. By measuring the vibrational Stark shift of in situ …

Spontaneous electric fields play a key role in thermochemical catalysis at metal− liquid interfaces

TS Wesley, Y Román-Leshkov… - ACS Central …, 2021 - ACS Publications
Large oriented electric fields spontaneously arise at all solid–liquid interfaces via the
exchange of ions and/or electrons with the solution. Although intrinsic electric fields are …

Electro-inductive effect dominates vibrational frequency shifts of conjugated probes on gold electrodes

WR Lake, J Meng, JM Dawlaty, T Lian… - Journal of the …, 2023 - ACS Publications
Interfacial electric fields play a critical role in electrocatalysis and are often characterized by
using vibrational probes attached to an electrode surface. Understanding the physical …

The hydrogen-bonding dynamics of water to a nitrile-functionalized electrode is modulated by voltage according to ultrafast 2D IR spectroscopy

MJ Ryan, N Yang, K Kwac… - Proceedings of the …, 2023 - National Acad Sciences
We report the hydrogen-bonding dynamics of water to a nitrile-functionalized and plasmonic
electrode surface as a function of applied voltage. The surface-enhanced two-dimensional …

Interfacial field-driven proton-coupled electron transfer at graphite-conjugated organic acids

RE Warburton, P Hutchison, MN Jackson… - Journal of the …, 2020 - ACS Publications
Interfacial proton-coupled electron transfer (PCET) reactions are central to the operation of a
wide array of energy conversion technologies, but molecular-level insights into interfacial …

Interfacial Acid–Base Equilibria and Electric Fields Concurrently Probed by In Situ Surface-Enhanced Infrared Spectroscopy

MF Delley, EM Nichols, JM Mayer - Journal of the American …, 2021 - ACS Publications
Understanding how applied potentials and electrolyte solution conditions affect interfacial
proton (charge) transfers at electrode surfaces is critical for electrochemical technologies …

Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces

K Sakaushi, T Kumeda, S Hammes-Schiffer… - Physical Chemistry …, 2020 - pubs.rsc.org
Multi-electron, multi-proton transfer is important in a wide spectrum of processes spanning
biological, chemical and physical systems. These reactions have attracted significant …