Electrocatalytic Biomass Upgrading of Furfural using Transition‐Metal Borides via Density Functional Theory Investigation
Yi Xiao, Chen Shen, Weibin Zhang, Meiling Zhang, Haowen Zhang, Taihuan Shao, Zhengwei Xiong, Yingchun Ding, Shu Hao, Li Liu, Yuan Chen, Jinyang Li
Abstract
Abstract Electrocatalytic biomass upgrading has proven to be an effective technique for generating value‐added products. Herein, the design and development of furfural upgrading using transition‐metal borides (MBenes) with simultaneous production of hydrogen are presented. Using density functional theory, the stabilities, selectivities, and activities of 13 MBene candidates are systematically evaluated for furfural upgrading. This research suggests that Fe 2 B 2 can serve as a promising electrocatalyst for the formation of furoic acid (FAC), with a limiting potential of −0.15 V, and 5‐hydroxy‐2(5H)‐furanone (HFO), with a limiting potential of −0.93 V. Furthermore, Fe 2 B 2 and Mn 2 Fe 2 are shown to exhibit favorable limiting potentials of −1.35 and −1.36 V, respectively, for producing 6‐hydroxy‐2.3‐dihydro‐6H‐pyrano‐3‐one (HDPO), indicating that they may also serve as electrocatalysts. Based on Sabatier's principle, a descriptor (φ) of material properties is developed for screening catalysts with high catalytic activity considering the electronegativities and d‐electron number of metals. Additionally, surface redox potential, electronic properties, and charge‐density differences are determined for Fe 2 B 2 , which is estimated to exhibit high catalytic activity for the oxidation of furfural to FAC and HFO.