Modeling Electron Transfer in Diffusive Multidimensional Electrochemical Systems

Alec J. Coffman, Aparna Karippara Harshan, Sharon Hammes-Schiffer, Joseph E. Subotnik

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


We analyze different stochastic approaches for simulating electron transfer and potential sweep experiments in diffusive multidimensional electrochemical systems. In particular, we focus on a simple two-dimensional system, where one dimension is a traditional mass diffusion coordinate moving reactants from bulk solution to an electrode, and a second dimension represents a reorganization coordinate capturing solvent motion. We find that this multidimensional system can indeed be reduced to a simpler one-dimensional model, provided certain circumstances pertaining to separability between the two coordinates are met. Our results should begin to bridge the gap between continuum models of electrochemical dynamics/transport and ab initio models of surface electronic structure.

Original languageEnglish (US)
Pages (from-to)13304-13317
Number of pages14
JournalJournal of Physical Chemistry C
Issue number21
StatePublished - May 30 2019
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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