Make Arrheniusq Kinetics Compatible With PCET Reactions#265
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ssun30 wants to merge 3 commits intoReactionMechanismGenerator:marcusfrom
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Make Arrheniusq Kinetics Compatible With PCET Reactions#265ssun30 wants to merge 3 commits intoReactionMechanismGenerator:marcusfrom
ssun30 wants to merge 3 commits intoReactionMechanismGenerator:marcusfrom
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The branch on the ssun30 fork has been removed. "echem-rebase" and "lithium_rebase" will temporarily run on the |
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The
arrheniusqtype kinetics currently does not have reference potential (V0) as a parameter and thus assumesphiis 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
phiso their kinetics are currently always evaluated at zero potential. Here we assumephiis 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.