Reads a CatMAP microkinetic specification and produces the rate constants a simulation needs, via transition-state theory. It is one layer of a Julia stack: Catalyst.jl expresses the reaction networks, and LiquidElectrolytes.jl solves the coupled electrolyte transport.

• Activation energies from explicit transition states, BEP scaling or a Butler–Volmer form
• Free energies of formation with thermodynamic and surface-charge corrections
• Computational hydrogen electrode and adsorbate interactions
• Feeds Catalyst.jl and LiquidElectrolytes.jl

Modern electrode designs — porous materials, gas diffusion layers, solid electrolyte membranes — need kinetics and mass transport treated on an equal footing. CatINT provides the interface between the two, coupling CatMAP’s mean-field rate equations to COMSOL’s transport equations.

• Mean-field microkinetics via CatMAP
• Diffusion, migration and convection via COMSOL
• Porous and gas-diffusion electrode geometries
• Open source and under active development

A (size-modified) Poisson–Boltzmann implicit solvation module for the all-electron DFT package FHI-aims, so that the electrolyte — including the presence of salt — enters the electronic-structure calculation itself.

• Size-modified Poisson–Boltzmann electrolyte model
• Implicit solvation for all-electron DFT
• Ion size and salt concentration effects
• Transferable ionic parameters