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	Adsorption of nitrogen oxides on graphene and graphene oxides: Insights from density functional calculations
	Tang, Shaobin（Gannan Normal Univ, Key Lab Organopharmaceut Chem） ; Cao, Zexing ; Cao ZX(曹泽星)
	2011-01-28
英文摘要	The interactions of nitrogen oxides NO(x) (x = 1,2,3) and N(2)O(4) 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 NO(2) and NO. The interaction of nitrogen oxides with GO with various functional groups can result in the formation of hydrogen bonds OH center dot center dot center dot O (N) between -OH and nitrogen oxides and new weak covalent bonds C center dot center dot center dot N and C center dot center dot center dot O, as well as the H abstraction to form nitrous acid- and nitric acid-like moieties. The spin-polarized density of states reveals a strong hybridization of frontier orbitals of NO(2) and NO(3) 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 N(2)O(4) adsorptions on GO. The calculated results show good agreement with experimental observations. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3541249]; National Science Foundation of China[20733002, 20873105]; Ministry of Science and Technology[2011CB808504]
语种	英语
出版者	AMER INST PHYSICS
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1063/1.3541249]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Tang, Shaobin,Cao, Zexing,Cao ZX. Adsorption of nitrogen oxides on graphene and graphene oxides: Insights from density functional calculations[J],2011.
APA	Tang, Shaobin,Cao, Zexing,&曹泽星.(2011).Adsorption of nitrogen oxides on graphene and graphene oxides: Insights from density functional calculations..
MLA	Tang, Shaobin,et al."Adsorption of nitrogen oxides on graphene and graphene oxides: Insights from density functional calculations".(2011).

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