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High-throughput identification of highly active and selective single-atom catalysts for electrochemical ammonia synthesis through nitrate reduction
Wang, Shuo1; Gao, Haixing1; Li, Lei2; Hui, Kwan San3; Dinh, Duc Anh4; Wu, Shuxing5; Kumar, Sachin6; Chen, Fuming7; Shao, Zongping8,9; Hui, Kwun Nam1
2022-09-01
Source PublicationNano Energy
ISSN2211-2855
Volume100
Abstract

The highly selective and active nitrate-to-ammonia electrochemical conversion (NO reduction reaction [NORR]) can be an appealing and supplementary alternative to the Haber-Bosch process. It also opens up a new idea for addressing nitrate pollution. Previous study demonstrated that FeN single-atom catalyst (SAC) indicates excellent NORR performance. Nonetheless, the mechanism that triggers the electrocatalytic NORR remains unclear. The feasibility of NORR over various SACs is verified in this study via high-throughput density functional theory calculations with the single transition metal (TM) atom coordinated with four nitrogen atoms supported on graphene as the example. We conducted a comprehensive screening of TM SAC candidates for stability, NO adsorption strength, catalytic activity, and selectivity. Results reveal that the most promising candidate among the 23 TM SACs is Os SAC with a low limiting potential of − 0.42 V. Os SAC is better than Fe SAC with a limiting potential of −0.53 V because of the strong interaction between the oxygen of NO species and Os atom. The origin of high NORR activity of Os SAC is explained by its inner electronic structure of the strong hybridization of the Os atom and NO caused by the increasing charge transfer from TM atom to NO, leading to the suitable NO adsorption. This research provides a fundamental insight of discovering novel NORR catalysts and may provide a motivating drive for the creation of effective ammonia electrocatalysts for further experimental investigation.

KeywordAmmonia Synthesis Electrocatalysis High-throughput Calculations Nitrate Reduction Single-atom Catalysts
DOI10.1016/j.nanoen.2022.107517
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied
WOS IDWOS:000855539900002
Scopus ID2-s2.0-85132801877
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Citation statistics
Cited Times [WOS]:12   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorLi, Lei; Hui, Kwan San; Shao, Zongping; Hui, Kwun Nam
Affiliation1.Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Avenida da Universidade, Taipa, Macao
2.Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, University of Science and Technology of China, Hefei, 230026, China
3.School of Engineering, Faculty of Science, University of East Anglia, Norwich, NR4 7TJ, United Kingdom
4.NTT Hi-Tech Institute, Nguyen Tat Thanh university, Ho Chi Minh City, 700000, Viet Nam
5.Guangzhou Key Laboratory of Clean Transportation Energy Chemistry, School of ChemicalEngineering and Light Industry, Guangdong University of Technology, Guangzhou, 510006, China
6.School of Chemical Engineering, Yeungnam University, Gyeongsan, Gyeongbuk, 38541, South Korea
7.State Key Laboratory of Optic Information Physics and Technologies, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou, 510006, China
8.State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemical Engineering, Nanjing Tech University, Nanjing, 211816, China
9.WA School of Mines: Minerals, Energy and Chemical Engineering (WASM-MECE), Curtin 21 University, Perth, 6102, Australia
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Wang, Shuo,Gao, Haixing,Li, Lei,et al. High-throughput identification of highly active and selective single-atom catalysts for electrochemical ammonia synthesis through nitrate reduction[J]. Nano Energy,2022,100.
APA Wang, Shuo,Gao, Haixing,Li, Lei,Hui, Kwan San,Dinh, Duc Anh,Wu, Shuxing,Kumar, Sachin,Chen, Fuming,Shao, Zongping,&Hui, Kwun Nam.(2022).High-throughput identification of highly active and selective single-atom catalysts for electrochemical ammonia synthesis through nitrate reduction.Nano Energy,100.
MLA Wang, Shuo,et al."High-throughput identification of highly active and selective single-atom catalysts for electrochemical ammonia synthesis through nitrate reduction".Nano Energy 100(2022).
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