Synergistic Effect of Active Sites of Double‐Atom Catalysts for Nitrogen Reduction Reaction

• Published in: ChemSusChem Vol. 14; no. 20; pp. 4593 - 4600
• Main Authors: Sun, Chang Ning, Wang, Zhi Li, Lang, Xing‐You, Wen, Zi, Jiang, Qing
• Format: Journal Article
• Language: English
• Published: Germany Wiley Subscription Services, Inc 20.10.2021
• Subjects: Adsorption; Ammonia; Ammonia - chemistry; Catalysis; Catalysts; Catalytic activity; Catalytic Domain; Chemical reduction; Density Functional Theory; double-atom catalysts; Electrochemical Techniques; Electrodes; Emission analysis; Energy consumption; Graphite - chemistry; heterogeneous catalysis; Hydrogen - chemistry; Molecular Conformation; Nitrogen; Nitrogen - chemistry; Nitrogen Fixation; nitrogen reduction reaction; Nitrogenation; Oxidation-Reduction; Surface Properties; Synergistic effect; ammonia; double-atom catalysts; heterogeneous catalysis; nitrogen reduction reaction; density functional theory
• ISSN: 1864-5631; 1864-564X; 1864-564X
• DOI: 10.1002/cssc.202101507

Nitrogen fixation to produce ammonia is a vital process since nitrogen is an essential element for the human body. Industrial nitrogen fixation mainly relies on the Haber‐Bosch process. However, this process requires huge energy consumption and leads to pollution emission. In this study, the behaviors of intermediates in the nitrogen reduction reaction (NRR) are investigated for fifteen double‐atom catalysts (DACs) through density functional theory calculations, revealing that under the synergistic effect of active sites on appropriate DACs, intermediates can be adsorbed through different configurations according to the activity improvement needs. VFe−N−C shows the best catalytic activity for electrochemical NRR with a limiting potential of −0.36 V vs. the reversible hydrogen electrode. The proposed synergistic effect of active sites on DACs for NRR could provide a new method for design of NRR catalysts. Two sites to every story: The behaviors of intermediates of nitrogen reduction reaction (NRR) on fifteen double‐atom catalysts (DACs) are investigated. Under the synergistic effect of active sites on appropriate DACs, intermediates can be adsorbed through different configurations according to activity improvement needs. The proposed synergistic effect of active sites on DACs for NRR can provide a new method to design NRR catalysts.