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Two-Dimensional Dirac Nodal Line Carbon Nitride to Anchor Single-Atom Catalyst for Oxygen Reduction Reaction
Li, Feifei1; Ai, Haoqiang2; Shen, Shiying1; Geng, Jiazhong1; Ho Lo, Kin2; Pan, Hui1,3
2022-03-22
Source PublicationChemSusChem
ISSN1864-5631
Volume15Issue:6
Abstract

Two-dimensional carbon nitride (2DCN) materials have emerged as an important class of 2D materials beyond graphene. However, 2DCN materials with nodal-line semimetal characteristic are rarely reported. In this work, a new nodal-line semimetal 2DCN with the stoichiometry CN is designed by using density functional theory (DFT) calculations and its application to anchor single-atom catalysts (SACs) for the oxygen reduction reaction (ORR) is investigated. CN is a planar covalent network (sp hybridization) with regular holes formed by the four N atoms, which is dynamically, thermodynamically, and mechanically stable. The nodal line is contributed by the p orbitals of C and p orbitals of N atoms. CN shows an anisotropic Fermi velocity and high electron mobility. Because of its porous structure, CN can anchor heteroatoms as SACs for electrocatalysis. CN anchored with Fe or Co is shown to be highly active for the ORR with a rather high half-wave potential of around 0.90 V, which is higher than those of SACs on other carbon nitrides. These findings may provide a new strategy to design novel substrates for SACs.

KeywordCarbon Nitride Density Functional Calculations Electrocatalysis Oxygen Reduction Reaction Semimetals
DOI10.1002/cssc.202102537
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Science & Technology - Other Topics
WOS SubjectChemistry, Multidisciplinary ; Green & Sustainable Science & Technology
WOS IDWOS:000752267700001
Scopus ID2-s2.0-85124561056
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Cited Times [WOS]:4   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionDEPARTMENT OF ELECTROMECHANICAL ENGINEERING
INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorPan, Hui
Affiliation1.Institute of Applied Physics and Materials Engineering, University of Macau, Macao
2.Department of Electromechanical Engineering Faculty of Science and Technology, University of Macau, Macao
3.Department of Physics and Chemistry, Faculty of Science and Technology, University of Macau, Macao
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING;  Faculty of Science and Technology
Recommended Citation
GB/T 7714
Li, Feifei,Ai, Haoqiang,Shen, Shiying,et al. Two-Dimensional Dirac Nodal Line Carbon Nitride to Anchor Single-Atom Catalyst for Oxygen Reduction Reaction[J]. ChemSusChem,2022,15(6).
APA Li, Feifei,Ai, Haoqiang,Shen, Shiying,Geng, Jiazhong,Ho Lo, Kin,&Pan, Hui.(2022).Two-Dimensional Dirac Nodal Line Carbon Nitride to Anchor Single-Atom Catalyst for Oxygen Reduction Reaction.ChemSusChem,15(6).
MLA Li, Feifei,et al."Two-Dimensional Dirac Nodal Line Carbon Nitride to Anchor Single-Atom Catalyst for Oxygen Reduction Reaction".ChemSusChem 15.6(2022).
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