CatmapInterface.jl

CatmapInterface.jl reads a CatMAP microkinetic specification and turns it into the rate constants a simulation needs, using transition-state theory. Activation energies come either from explicit transition states, from BEP scaling relations, or from a Butler-Volmer form referenced to a chosen potential; free energies of formation are assembled from thermodynamic corrections, surface-charge corrections, the computational hydrogen electrode and adsorbate interactions.

It is one layer of a Julia stack. Catalyst.jl expresses the reaction network — once for the electrified solid-liquid interface with potential-dependent rates, once for the bulk buffer equilibria with potential-independent ones — and LiquidElectrolytes.jl solves the resulting generalised Poisson-Nernst-Planck problem on a Voronoi finite-volume grid. Energies enter from electronic-structure calculations of slab configurations with implicit solvation and vibrational frequencies.

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