(180b) Highly Active Single-Atom Iron Catalysts Towards Catalytic Transfer Hydrogenation of Furfural

The catalytic transfer hydrogenation (CTH) is a potential approach for the hydrogenation of lignocellulosic biomass to fuels and valuable chemicals ^[1]. Atomic-dispersed metal-nitrogen-carbon (M-N-C) catalysts are promising candidates for this reaction in terms of cost-effective metal sites ^[2], high stability ^[3], and reactivity ^[4]. However, the CTH reaction over M-N-C catalysts has rarely been explored, making the underlying relationship between local structures of M-N-C catalysts and reaction activity unclear. Herein, by investigating the CTH of furfural (FF) over Fe-N-C and Zn-N-C catalysts using computational and experimental methods, we unravel the nature of metal center and coordination number (CN) of metal-N sites on the adsorption strength of FF and the reaction activity. For example, Zn-N-C catalysts show weak binding of FF and low activity owing to the weak oxygen affinity of the Zn center. In contrast, the Fe-N-C catalysts possess high affinity of oxygen, bind FF much stronger, and can exhibit high activity but also be susceptible to deactivation. This work provides important insights into the design of highly active M-N-C catalysts with specific active centers.