Abstract
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 language | English (US) |
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Pages (from-to) | 13304-13317 |
Number of pages | 14 |
Journal | Journal of Physical Chemistry C |
Volume | 123 |
Issue number | 21 |
DOIs | |
State | Published - May 30 2019 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- General Energy
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films