Improved hydrodeoxygenation catalysis by doping MoS₂ monolayers with isolated cobalt atoms

Recent experiments have demonstrated the superior activity of Co-decorated MoS₂ materials towards the removal of oxygen from organic molecules, a reaction of interest in converting biomass to fuels. Theoretical work, performed at Dr Stamatakis’s group, sheds light into the effect of Co-doping. Density functional theory calculations comparing pristine versus Co-decorated MoS₂ monolayers showed that the Co atom facilitates the formation of sulfur vacancies, which have previously been demonstrated to be the active sites of this chemistry. In addition, it was found that Co doping results in a stronger binding of the reactants without compromising the catalyst stability.

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