Revisiting Understanding of Electrochemical CO2 Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory

2021 ◽  
Vol 143 (16) ◽  
pp. 6152-6164
Author(s):  
Qing Zhao ◽  
John Mark P. Martirez ◽  
Emily A. Carter
Keyword(s):  
Electron Transfer ◽  
Reaction Mechanisms ◽  
Transfer Reaction ◽  
Co2 Reduction ◽  
Electron Transfer Reaction ◽  
Proton Coupled Electron Transfer ◽  
Electrochemical Co2 Reduction

Proton coupled electron transfer reaction of phenols with excited state ruthenium(II) - polypyridyl complexes

2010 ◽  
Vol 24 (1) ◽  
pp. 14-21 ◽  
Author(s):  
K. Swarnalatha ◽  
E. Rajkumar ◽  
S. Rajagopal ◽  
R. Ramaraj ◽  
I. Sadhiya Banu ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Excited State ◽  
Transfer Reaction ◽  
Electron Transfer Reaction ◽  
Polypyridyl Complexes ◽  
Proton Coupled Electron Transfer

Ions Can Move a Proton-Coupled Electron-Transfer Reaction into Tunneling Regime

2011 ◽  
Vol 94 (9) ◽  
pp. 1718-1731 ◽  
Author(s):  
Cvijeta Jakobušić Brala ◽  
Viktor Pilepić ◽  
Ivana Sajenko ◽  
Ana Karković ◽  
Stanko Uršić
Keyword(s):  
Electron Transfer ◽  
Transfer Reaction ◽  
Electron Transfer Reaction ◽  
Proton Coupled Electron Transfer

Kinetics of chain reaction driven by proton-coupled electron transfer: α-hydroxyethyl radical and bromoacetate in buffered aqueous solutions

2021 ◽  
Author(s):  
Igor Sviben ◽  
Iva Džeba ◽  
Marija Bonifačić ◽  
Ivan Ljubić
Keyword(s):  
Electron Transfer ◽  
Aqueous Solutions ◽  
Transfer Reaction ◽  
Electron Transfer Reaction ◽  
Chain Reaction ◽  
Proton Coupled Electron Transfer ◽  
Kinetics Of

The calculations unravel the role of buffers in the kinetics of the proton-coupled electron transfer reaction between α-hydroxyethyl radical and bromoacetate.

scholarly journals Quasi Diabatic Propagation Scheme for Direct Simulation of Proton-Coupled Electron Transfer Reaction

2019 ◽  
Author(s):  
Farnaz A. Shakib ◽  
Pengfei Huo
Keyword(s):  
Electron Transfer ◽  
Transfer Reaction ◽  
A Priori ◽  
Electron Transfer Reaction ◽  
Integral Approach ◽  
Direct Simulation ◽  
Diabatic States ◽  
Proton Coupled Electron Transfer ◽  
Correct Reaction ◽  
Vibronic States

We apply a recently-developed quasi-diabatic (QD) propagation scheme to simulate proton-coupled electron transfer (PCET) reactions. This scheme enables a direct interface between an accurate diabatic dynamics approach and the adiabatic vibronic states. It explicitly avoids theoretical efforts to pre-construct diabatic states for the transferring electron and proton or reformulate diabatic dynamics methods to the adiabatic representation, both of which are non-trivial tasks. Using partial linearized path-integral approach and symmetrical quasi-classical approach as the diabatic dynamics methods, we demonstrate that the QD propagation scheme provides accurate vibronic dynamics of PCET reactions and reliably predict the correct reaction mechanism without any a priori assumptions. This work demonstrates the possibility to directly simulate challenging PCET reactions by using accurate diabatic dynamics approaches and adiabatic vibronic information.

scholarly journals Quasi Diabatic Propagation Scheme for Direct Simulation of Proton-Coupled Electron Transfer Reaction

2019 ◽  
Author(s):  
Farnaz A. Shakib ◽  
Pengfei Huo
Keyword(s):  
Electron Transfer ◽  
Transfer Reaction ◽  
A Priori ◽  
Electron Transfer Reaction ◽  
Integral Approach ◽  
Direct Simulation ◽  
Diabatic States ◽  
Proton Coupled Electron Transfer ◽  
Correct Reaction ◽  
Vibronic States

We apply a recently-developed quasi-diabatic (QD) propagation scheme to simulate proton-coupled electron transfer (PCET) reactions. This scheme enables a direct interface between an accurate diabatic dynamics approach and the adiabatic vibronic states. It explicitly avoids theoretical efforts to pre-construct diabatic states for the transferring electron and proton or reformulate diabatic dynamics methods to the adiabatic representation, both of which are non-trivial tasks. Using partial linearized path-integral approach and symmetrical quasi-classical approach as the diabatic dynamics methods, we demonstrate that the QD propagation scheme provides accurate vibronic dynamics of PCET reactions and reliably predict the correct reaction mechanism without any a priori assumptions. This work demonstrates the possibility to directly simulate challenging PCET reactions by using accurate diabatic dynamics approaches and adiabatic vibronic information.

Sign in / Sign up

Export Citation Format

Share Document