Selective hydrogenation of furfural under mild conditions over single‐atom Pd1/α‐MoC catalyst

Abstract The selective activation of C=O bonds was the key challenge in the field of biomass utilization. Researchers worked on this purpose by developing high‐active and high‐selective catalysts. In this study, a Pd 1 /α‐MoC single‐atom catalyst was synthesized and applied in selective hydrogenation of biomass‐derived furfural with 96.7 % conversion and 92.4 % selectivity under a near‐room temperature. With various characterizations, the formation of Pd single‐atom sites over the surface of α‐MoC was confirmed. Then, the dominant structure of Pd single‐atom site and the reaction pathway were proposed with experimental and Density Functional Theory (DFT) studies. Compared with undecorated α‐MoC, the introduction of Pd single‐atom species significantly altered the reaction mechanism from Meerwein‐Ponndorf‐Verley (MPV) process. Moreover, the Pd single‐atoms loading on α‐MoC(111) surface notably reduced the energy barriers of H 2 activation and C=O bond hydrogenation, which may lead to the improving catalytic performance of α‐MoC based catalyst. Hence, this investigation could provide a new strategy and understanding for the development of high‐active and low‐cost catalysts.