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journal article·2023-03

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, Yu'an Chen, Jinyang Li

Small· Volume 19· Issue 9
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Source abstract

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 Fe2B2 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, Fe2B2 and Mn2Fe2 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 Fe2B2, which is estimated to exhibit high catalytic activity for the oxidation of furfural to FAC and HFO.
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Research context

Catalysis & surfaces

OpenAlex topics: MXene and MAX Phase Materials · Electrocatalysts for Energy Conversion · Catalysis for Biomass Conversion

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Key Laboratory of Advanced Technologies of Materials (Ministry of Education) School of Materials Science and Engineering Southwest Jiaotong University Chengdu 610031 China

Institute of Materials Science TU Darmstadt 64287 Darmstadt Germany

Institute of Physics and Electronic Information Yunnan Normal University Kunming 650500 China

Joint Laboratory for Extreme Conditions Matter Properties Southwest University of Science and Technology Mianyang 621010 China

College of Optoelectronics Technology Chengdu University of Information Technology Chengdu 610225 China

Institute of Water Conservancy and hydropower Xi'an University of Technology Xi'an 710048 China

Laboratory of New Energy and Materials Xinjiang Institute of Engineering Urumqi 830091 China

College of Materials Science and Engineering Chongqing University Chongqing 400044 China

National Engineering Research Center for Magnesium Alloys Chongqing University Chongqing 400044 China

School of Materials Science and Engineering Yibin Institute of Southwest Jiaotong University Yibin 644000 P. R. China

Funding

China Scholarship Council · National Natural Science Foundation of China

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