Supporting Information: Rate Enhancing Role of Molybdenum Chloride in Molten KCl for Methane Activation

Absolute energies of the gas-phase MoCl5 , MoCl4 , MoCl3 and MoCl2 with different spin states; Coordination number as a function of radial distance; Cumulative average energy of MoCl5 doped molten KCl; Average number density for Mo4+-K and Mo3+-K ion pairs in MoCl5 -doped KCl melt; Number density of Mo, Cl, and K ioas a function of the width of the film in MoCl4-doped molten KCl; Average number density for Mo-Cl and Mo-K ion pairs in MoCl4 -doped KCl melt; Number density of Mo, Cl, and K ions as a function of the width of the film in MoCl3 -doped molten KCl; Average number density for Mo-Cl and Mo-K ion pairs in MoCl3-doped KCl melt; Reaction energies of CH4 dissociation on a pure KCl melt.