Transition state energies were found using the nudged elastic band (NEB) method. Grand free energies as a function of potential were found using Grand Canonical Density Functional Theory. The CHE framework was used to account for the chemical potential of a proton/electron pair. All calculations were referenced to alkaline conditions (pH = 14). Transition state grand free energies were found in the same way as those of energy minima with individual points obtained by performing NEB calculations at certain net charges. All structures were optimized until the maximum force on an atom was less than 0.05 eV/Å. Molecular dynamics used the same cutoff and a timestep of 1 fs. The Brillouin zone was sampled only at the gamma-point to decrease computation time. Constant temperature was maintained using a Nose-Hoover thermostat. Temperature ramping and lowering were treated using an Andersen thermostat with no heat-bath coupling and velocities reassigned every 10 fs. All AIMD simulations were run for at least 10 ps. Van Der Waals interactions were considered during AIMD using the DFT-D2 method of Grimme. Trajectories were analyzed using the MDAnalysis python library. The last 5 ps of each trajectory were used to generate plots. The radial distribution functions (RDF) take the form of: