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Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia
Wang, Shuo1; Li, Lei2; San Hui, Kwan3; Bin, Feng4; Zhou, Wei5; Fan, Xi6; Zalnezhad, E.7; Li, Jing1; Hui, Kwun Nam1
2021-10
Source PublicationAdvanced Engineering Materials
ISSN1438-1656
Abstract

The electrochemical nitrogen reduction reaction (NRR) over single-atom catalysts (SACs) anchored on Mo vacancies of MoCO MXene nanosheets under ambient conditions suffers from poor selectivity, low yield, and low Faradaic efficiency because of their sluggish kinetics and the competing hydrogen evolution reaction. Herein, density functional theory calculations are performed to improve the understanding of the selectivity and yielding of ammonia through NRR over various isolated SACs, that is, from Sc to Au, anchored on the Mo vacancy of the MoCO MXene nanosheet (denoted as MOCO-M). The potential-determining step of the NRR shows that eight candidates (i.e., Y, Zr, Nb, Hf, Ta, W, Re, and Os) confined on the defective MoCO layer could promote the electroreduction from N to NH. Among these, MoCO-Y presented the lowest reported reaction Presents the lowest reported reaction energy barrier (0.08 eV) through the distal pathway and high selectivity to NRR compared with the previously synthesized MoCO-Ru with a relatively high energy barrier (0.65 eV) and poor selectivity. In addition, the formation energy of MoCO-Y is more negative than that of the MoCO-Ru catalyst, suggesting that the experimental preparation of the MoCO-Y catalyst is highly feasible. This work lays a solid foundation for improving the rational design of MXene-based systems as efficient electrocatalysts for the synthesis of ammonia.

KeywordDensity Functional Theory Calculations Electrocatalysis Mxene Nitrogen Reduction Reaction Single-atom Catalysts
DOI10.1002/adem.202100405
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000675530700001
Scopus ID2-s2.0-85110995615
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Cited Times [WOS]:1   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Corresponding AuthorLi, Lei; San Hui, Kwan; Li, Jing; Hui, Kwun Nam
Affiliation1.Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Macau, Avenida da Universidade, Taipa, Macau SAR, China
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.State Key Laboratory of High-Temperature Gas Dynamics, Institute of Mechanics, Chinese Academy of Science, Beijing, 100190, China
5.Department of Mechanical & Electrical Engineering, Xiamen University, Xiamen, 361005, China
6.Chinese Academy of Sciences, Ningbo Institute of Materials Technology, Engineering, Ningbo, 315201, China
7.Department of Chemical and Biomedical Engineering, University of Texas At San Antonio, San Antonio, United States
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,Li, Lei,San Hui, Kwan,et al. Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia[J]. Advanced Engineering Materials,2021.
APA Wang, Shuo,Li, Lei,San Hui, Kwan,Bin, Feng,Zhou, Wei,Fan, Xi,Zalnezhad, E.,Li, Jing,&Hui, Kwun Nam.(2021).Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia.Advanced Engineering Materials.
MLA Wang, Shuo,et al."Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia".Advanced Engineering Materials (2021).
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