Deoxygenation mechanisms on Ni-promoted MoS2 bulk catalysts: A combined experimental and theoretical study

► The hydrodeoxygenation pathway of ester is preferred on NiMoS and MoS2. ► Ni species present in monosulfide phase favors the decarbonylation pathway. ► Decarbonylation observed on NiMoS is attributed to residual Ni monosulfide. ► Decarbonylation mechanisms are proposed on Ni monosulfide by DFT. ► The promoting effect of Ni is observed for heptanal hydrodeoxygenation.