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In this work, a new nodal\u2010line semimetal 2DCN with the stoichiometry C<jats:sub>4<\/jats:sub>N<jats:sub>4<\/jats:sub> is designed by using density functional theory (DFT) calculations and its application to anchor single\u2010atom catalysts (SACs) for the oxygen reduction reaction (ORR) is investigated. C<jats:sub>4<\/jats:sub>N<jats:sub>4<\/jats:sub> is a planar covalent network (sp<jats:sup>2<\/jats:sup> 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<jats:sub><jats:italic>z<\/jats:italic><\/jats:sub> orbitals of C and p<jats:sub><jats:italic>x<\/jats:italic>\/<jats:italic>y<\/jats:italic><\/jats:sub> orbitals of N atoms. C<jats:sub>4<\/jats:sub>N<jats:sub>4<\/jats:sub> shows an anisotropic Fermi velocity and high electron mobility. Because of its porous structure, C<jats:sub>4<\/jats:sub>N<jats:sub>4<\/jats:sub> can anchor heteroatoms as SACs for electrocatalysis. C<jats:sub>4<\/jats:sub>N<jats:sub>4<\/jats:sub> anchored with Fe or Co is shown to be highly active for the ORR with a rather high half\u2010wave potential of around 0.90\u2005V, which is higher than those of SACs on other carbon nitrides. These findings may provide a new strategy to design novel substrates for SACs.<\/jats:p>","DOI":"10.1002\/cssc.202102537","type":"journal-article","created":{"date-parts":[[2022,2,8]],"date-time":"2022-02-08T03:56:00Z","timestamp":1644292560000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":22,"title":["Two\u2010Dimensional Dirac Nodal Line Carbon Nitride to Anchor Single\u2010Atom Catalyst for Oxygen Reduction Reaction"],"prefix":"10.1002","volume":"15","author":[{"given":"Feifei","family":"Li","sequence":"first","affiliation":[{"name":"Institute of Applied Physics and Materials Engineering University of Macau  Macao SAR P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haoqiang","family":"Ai","sequence":"additional","affiliation":[{"name":"Department of Electromechanical Engineering Faculty of Science and Technology University of Macau, Macao SAR  P. R. 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