Abstract
Abstract We present a theoretical study on the furan hydrodeoxygenation (HDO) catalyzed by MoS2, which is a model molecule for biomass valorization into oil. The stability of the MoS2 catalyst depends on the H2S/H2O ratio during the reaction. The metallic edge is stable whatever the value of this ratio. In contrast, a H2S pressure must be kept to prevent the sulfur edge from a partial oxygenation. The furan cannot be adsorbed on the stable surface. However, once a vacancy has been created by removing a sulfur atom from the metallic edge, the adsorption through its oxygen atom (η1) is possible.
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