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.
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Original Russian Text © A.S. Berezin, R.R. Nazmutdinov, 2017, published in Elektrokhimiya, 2017, Vol. 53, No. 10, pp. 1390–1397.
This article is a contribution of the authors to the special journal issue dedicated to the centenary of the birth of outstanding electrochemist, corresponding member of the Academy of Sciences of the USSR, Veniamin Grigor’evich Levich (1917–1987).
The article was translated by the authors.
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Berezin, A.S., Nazmutdinov, R.R. Monte Carlo simulations of heterogeneous electron transfer: New challenges. Russ J Electrochem 53, 1232–1238 (2017). https://doi.org/10.1134/S1023193517100032
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DOI: https://doi.org/10.1134/S1023193517100032