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Updated: Sep 22, 2025
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Published on: April 10, 2018
Transition Metals Embedded Two-Dimensional Square Tetrafluorotetracyanoquinodimethane Monolayers as a Class of Novel
Sheng-Yao Lv1,2, Guoliang Li2, Li-Ming Yang1
1Hubei Key Laboratory of Bioinorganic Chemistry and Materia Medica; Key Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education; Hubei Key Laboratory of Materials Chemistry and Service Failure; Hubei Engineering Research Center for Biomaterials and Medical Protective Materials; School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, China.
Abstract:
The combination of transition metal (TM) atoms and high electron affinity organic framework tetrafluorotetracyanoquinodimethanes (F4TCNQs) makes the TM-embedded two-dimensional (2D) square F4TCNQ monolayers (TM-sF4TCNQ) possible to have excellent characteristics of single-atom catalysts and 2D materials. For the first time, the TM-sF4TCNQ monolayers have been considered for application in the electrocatalytic nitrogen reduction reaction (eNRR) field. Through high-throughput screening, the catalytic performance of 30 TM-sF4TCNQ (TM = 3d∼5d TMs) monolayers for eNRR was comprehensively evaluated. The Mo-, Nb-, and Tc-sF4TCNQ catalysts stand out with the onset potentials of -0.18, -0.44, and -0.54 V, respectively, through the optimal reaction paths. Our work will provide guidance for the green and sustainable development of electrocatalytic nitrogen fixation.
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