Статья
2017

Monte Carlo simulations of heterogeneous electron transfer: New challenges


A. S. Berezin A. S. Berezin , R. R. Nazmutdinov R. R. Nazmutdinov
Российский электрохимический журнал
https://doi.org/10.1134/S1023193517100032
Abstract / Full Text

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.

Author information
  • Kazan National Research Technological University, Kazan, 420015, Russia

    A. S. Berezin & R. R. Nazmutdinov

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