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We present the results of DFT calculations of free energy profiles along thereaction pathways starting from 50% coverage of MoS2 M-edge and 100% coverageof S-edge by sulfur, and leading to 37% coverage, i.e. creation of anionicvacancies, upon reduction by dihydrogen and production of H2S. Significantentropic and enthalpic corrections to electronic energies are deduced from thesets of normal modes vibration frequencies computed for all stationary andtransition states. On that basis, we revisit and discuss the surface phasediagrams for M- and S- edges as a function of temperature, H2 partial pressureand H2S/H2 molar ratio, with respect to ranges of conditions relevant toindustrial hydrotreating operations. We show that in such conditions, anionicvacancies on the M-edge, and surface SH groups on the M- and S- edges, maycoexist at equilibrium. Moderate activation barriers connect stationary statesalong all paths explored.

Free-energy profiles along reduction pathways of MoS2 M-edge and S-edge by dihydrogen: a first-principles study