Converting biomass (cellulose, hemicellulose, lignin, etc.) to a potential alternative to non-renewable fossil fuels (e.g. biofuels) has attracted considerable research efforts.1–2 Bimetallic phosphides/carbides have shown remarkable improvement over traditional metallic systems in actively and/or selectively converting furfural (FAL) a hemicellulosic fraction of lignocellulose to furfural alcohol (FOL).3-6 In this work, we present mechanistic insights of FAL to FOL conversion over (112) surface of bimetallic ruthenium molybdenum phosphides (RuMoP) by employing density functional theory and ab-initio molecular dynamics simulations. In our model system, we explicitly consider isopropanol as our solvent environment and examine its role in catalyzing the above reaction. It’s been observed that the insertion of a non-metal alters the charge density profile of the surface and can be used as a handle to further tune the activity and/or selectivity of a bimetallic system. Therefore, we also explore different metallic compositions in RuXMo(2-X)P (X = 0.8, 1.0, 1.2) to identify energy-efficient pathways for FAL to FOL conversion.

Selective hydrogenation of furfural to furfural-alcohol over bimetallic ruthenium molybdenum phosphide assisted by isopropanol

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