Screening of Intermetallic Compounds Based on Intermediate Adsorption Equilibrium for Electrocatalytic Nitrate Reduction to Ammonia

Ma, Chaoqun; Zhang, Huaifang; Xia, Jing; Zhu, Xiaojuan; Qu, Kaiyu; Feng, Fukai; Han, Sumei; He, Caihong; Ma, Xiao; Lin, Gang; Cao, Wenbin; Meng, Xiangmin; Zhu, Lijie; Yu, Yifu; Wang, An‐Liang; Lu, Qipeng

doi:10.1021/jacs.4c04023

articleJournal of the American Chemical SocietyJul 10, 2024Closed access

Screening of Intermetallic Compounds Based on Intermediate Adsorption Equilibrium for Electrocatalytic Nitrate Reduction to Ammonia

CMChaoqun Ma HZHuaifang Zhang JXJing Xia XZXiaojuan Zhu KQKaiyu Qu

University of Science and Technology Beijing · Chinese Academy of Sciences · +4 more institutions

PubMed

Indexed incrossrefpubmed

Abstract

Electrocatalytic nitrate (NO3–) reduction reaction (NO3RR) holds great potential for the conversion of NO3– contaminants into valuable NH3 in a sustainable method. Unfortunately, the nonequilibrium adsorption of intermediates and sluggish multielectron transfer have detrimental impacts on the electrocatalytic performance of the NO3RR, posing obstacles to its practical application. Herein, we initially screen the adsorption energies of three key intermediates, i.e., *NO3, *NO, and *H2O, along with the d-band centers on 21 types of transition metal (IIIV and IB)-Sb/Bi-based intermetallic compounds (IMCs) as electrocatalysts. The results reveal that hexagonal CoSb IMCs possess the optimal adsorption equilibrium…

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150

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FWCI: 14.62
Percentile: 100%
References: 48

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Authors

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Topics & keywords

Topics

Keywords

Chemistry
Nitrate
Intermetallic
Adsorption
Ammonia
Reduction (mathematics)
Inorganic chemistry
Organic chemistry

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