{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T13:32:03Z","timestamp":1791379923753,"version":"4.3.3"},"reference-count":58,"publisher":"AIP Publishing","issue":"4","funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["20733002"],"award-info":[{"award-number":["20733002"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["20873105"],"award-info":[{"award-number":["20873105"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2011,1,28]]},"abstract":"<jats:p>The interactions of nitrogen oxides NOx (x = 1,2,3) and N2O4 with graphene and graphene oxides (GOs) were studied by the density functional theory. Optimized geometries, binding energies, and electronic structures of the gas molecule-adsorbed graphene and GO were determined on the basis of first-principles calculations. The adsorption of nitrogen oxides on GO is generally stronger than that on graphene due to the presence of the active defect sites, such as the hydroxyl and carbonyl functional groups and the carbon atom near these groups. These active defect sites increase the binding energies and enhance charge transfers from nitrogen oxides to GO, eventually leading to the chemisorption of gas molecules and the doping character transition from acceptor to donor for NO2 and NO. The interaction of nitrogen oxides with GO with various functional groups can result in the formation of hydrogen bonds OH\u22c5\u22c5\u22c5O (N) between \u2013OH and nitrogen oxides and new weak covalent bonds C\u22c5\u22c5\u22c5N and C\u22c5\u22c5\u22c5O, as well as the H abstraction to form nitrous acid- and nitric acidlike moieties. The spin-polarized density of states reveals a strong hybridization of frontier orbitals of NO2 and NO3 with the electronic states around the Fermi level of GO, and gives rise to the strong acceptor doping by these molecules and remarkable charge transfers from molecules to GO, compared to NO and N2O4 adsorptions on GO. The calculated results show good agreement with experimental observations.<\/jats:p>","DOI":"10.1063\/1.3541249","type":"journal-article","created":{"date-parts":[[2011,1,29]],"date-time":"2011-01-29T14:48:02Z","timestamp":1296312482000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":201,"title":["Adsorption of nitrogen oxides on graphene and graphene oxides: Insights from density functional calculations"],"prefix":"10.1063","volume":"134","author":[{"given":"Shaobin","family":"Tang","sequence":"first","affiliation":[{"name":"Gannan Normal University 1 Key Laboratory of Organo-Pharmaceutical Chemistry of Jiangxi Province, , Ganzhou 341000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zexing","family":"Cao","sequence":"additional","affiliation":[{"name":"Xiamen University 2 Department of Chemistry and State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, , Xiamen 361005, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2011,1,28]]},"reference":[{"key":"2023080603003077000_c1","doi-asserted-by":"publisher","first-page":"183","DOI":"10.1038\/nmat1849","volume":"6","year":"2007","journal-title":"Nat. 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