Monte Carlo simulations of heterogeneous electron transfer: New challenges
- Authors: Berezin A.S.1, Nazmutdinov R.R.1
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Affiliations:
- Kazan National Research Technological University
- Issue: Vol 53, No 10 (2017)
- Pages: 1232-1238
- Section: Section 3. Electron Transfer Kinetics and Electrochemical Processes
- URL: https://journals.rcsi.science/1023-1935/article/view/189111
- DOI: https://doi.org/10.1134/S1023193517100032
- ID: 189111
Cite item
Abstract
We report results of MC simulations of electron transfer across a metal electrode/electrolyte solution interface. The model presumes the Landau–Zener theory and a random walk on a two-dimensional lattice formed by crossing parabolic reaction free energy surfaces along the solvent coordinate. Emphasis is put on investigating the activationless discharge regime; the bridge-assisted electron transfer is also partially addressed. We have calculated effective electronic transmission coefficient as a function of the electrode overpotential and temperature in a wide range of orbital overlap. The dependence of the transmission coefficient on the electronic density of states is analyzed as well.
About the authors
A. S. Berezin
Kazan National Research Technological University
Email: nazmutdi@mail.ru
Russian Federation, Kazan, 420015
R. R. Nazmutdinov
Kazan National Research Technological University
Author for correspondence.
Email: nazmutdi@mail.ru
Russian Federation, Kazan, 420015