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Ab initio DFT study of hydrogen dissociation on MoS2, NiMoS, and CoMoS: mechanism, kinetics, and vibrational frequencies

EngineeringPhysicsNatural SciencesVibrational FrequenciesHydrogen BondHydrogen DissociationPhysical ChemistryComputational ChemistryQuantum ChemistryHydrogenChemistryChemical KineticsSpectra-structure CorrelationAb-initio Method