Catalyst Design for Selective Hydrodeoxygenation of Glycerol to 1,3-Propanediol

Biomass-derived glycerol is an ideal feedstock for replacing fossil resources in manufacturing propanediols (PDOs) via selective hydrodeoxygenation (HDO) because of the high atomic economy. However, it remains a great challenge to design a competitive HDO catalyst for selectively converting glycerol into 1,3-PDO owing to the higher thermodynamic stability of 1,2-PDO. In this work, theoretical analysis and first principles calculations were adopted for the design and development of an efficient HDO catalyst. The designed Pt/W/β catalyst has low Pt and W loadings, and exhibits high performance in the HDO reaction with glycerol conversion (84.2%), 1,3-PDO selectivity (46.1%), and total C3 alcohol selectivity (>90%) under mild reaction conditions. Furthermore, experimental structure–performance relationship of the HDO catalyst was found to be consistent with our first principles prediction, confirming the important role of the interfacial structure in the HDO reaction.