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Make Arrheniusq Kinetics Compatible With PCET Reactions #265

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@ssun30 ssun30 commented Sep 24, 2024

The arrheniusq type kinetics currently does not have reference potential (V0) as a parameter and thus assumes phi is always measured with respect to SHE. Some electrochemical processes may have different reference potentials such as SCE and Ag/AgCl, and sometimes the reference is defined as the thermal neutral potential.

Interface reactions such as proton-coupled electron transfer (PCET) also lack a definition for phi so their kinetics are currently always evaluated at zero potential. Here we assume phi is defined by the applied potential at the surface, with negative values as reduction reactions and positive values as oxidation reactions. The Gibbs free energies now also change with applied potentials so they now have an effect on the equilibrium constant.

@ssun30 ssun30 closed this Oct 1, 2024
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ssun30 commented Oct 1, 2024

The branch on the ssun30 fork has been removed. "echem-rebase" and "lithium_rebase" will temporarily run on the marcus_development branch on the main fork before #256 could be merged.

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