The Role of Oxygen-Containing Functional Groups in Graphene Oxides as Molecular Sensors and Novel Catalysts
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- 英文论文题名：The Role of Oxygen-Containing Functional Groups in Graphene Oxides as Molecular Sensors and Novel Catalysts
- 论文作者：Weihua Wu ; Shaobin Tang
- 英文论文作者：Weihua Wu ; Shaobin Tang ; Key Laboratory of Organo-Pharmaceutical Chemistry of Jiangxi Province ; Gannan Normal University
- 年：2016
- 作者机构：Key Laboratory of Organo-Pharmaceutical Chemistry of Jiangxi Province,Gannan Normal University;
- 英文论文关键词：graphene oxides ; adsorption ; reaction ; DFT
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
- 语种：英文
- 分类号：O613.71;O643.36
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：10k
- 原文格式：D
- 会议级别：全国
摘要
The unique electronic and structural properties of graphene oxides(GOs) may offer extraordinary potential in the design of high-performance molecular sensors and novel catalysts. Using the density functional theory calculations, we report the adsorption and reaction of nitrogen oxides NOx(x=1 to 3), ammonia, and propane molecules on GOs-based nanomaterials. GOs surface can provide diverse active defect sites for improving the reactivity of graphene, such as the hydroxyl and epoxy functional groups and their neighboring carbon atoms. These active defect sites increase the binding energies and enhance charge transfers from NOx and NH_3 to GOs, eventually leading to the chemisorption of gas molecules. The adsorbed NH_3 is dissociated into the chemisorbed NH_2 or NH species through the H atom abstractions, and further reduce the oxygen functional groups to form H_2O. The strong interfacial interaction of Ag nanoparticle-GOs hybrid has significant impact on the adsorption of NH_3. GOs with modified oxygen-containing groups may afford high catalytic activity for the ODH of propane to propene. The related mechanisms for GOs as molecular sensors and novel catalysts are discussed.
The unique electronic and structural properties of graphene oxides(GOs) may offer extraordinary potential in the design of high-performance molecular sensors and novel catalysts. Using the density functional theory calculations, we report the adsorption and reaction of nitrogen oxides NOx(x=1 to 3), ammonia, and propane molecules on GOs-based nanomaterials. GOs surface can provide diverse active defect sites for improving the reactivity of graphene, such as the hydroxyl and epoxy functional groups and their neighboring carbon atoms. These active defect sites increase the binding energies and enhance charge transfers from NOx and NH_3 to GOs, eventually leading to the chemisorption of gas molecules. The adsorbed NH_3 is dissociated into the chemisorbed NH_2 or NH species through the H atom abstractions, and further reduce the oxygen functional groups to form H_2O. The strong interfacial interaction of Ag nanoparticle-GOs hybrid has significant impact on the adsorption of NH_3. GOs with modified oxygen-containing groups may afford high catalytic activity for the ODH of propane to propene. The related mechanisms for GOs as molecular sensors and novel catalysts are discussed.
The unique electronic and structural properties of graphene oxides(GOs) may offer extraordinary potential in the design of high-performance molecular sensors and novel catalysts. Using the density functional theory calculations, we report the adsorption and reaction of nitrogen oxides NOx(x=1 to 3), ammonia, and propane molecules on GOs-based nanomaterials. GOs surface can provide diverse active defect sites for improving the reactivity of graphene, such as the hydroxyl and epoxy functional groups and their neighboring carbon atoms. These active defect sites increase the binding energies and enhance charge transfers from NOx and NH_3 to GOs, eventually leading to the chemisorption of gas molecules. The adsorbed NH_3 is dissociated into the chemisorbed NH_2 or NH species through the H atom abstractions, and further reduce the oxygen functional groups to form H_2O. The strong interfacial interaction of Ag nanoparticle-GOs hybrid has significant impact on the adsorption of NH_3. GOs with modified oxygen-containing groups may afford high catalytic activity for the ODH of propane to propene. The related mechanisms for GOs as molecular sensors and novel catalysts are discussed.
引文
[1]Cai,W.W.;Piner,R.D.;Stadermann,F.J.;Park,S.;Shaibat,M.A.;Ishii,Y.;Yang,D.X.;Velamakanni,A.;An,S.J.;Stoller,M.;An,J.H.;Chen,D.M.;Ruoff,R.S.Science 2008,321,1815.
[2]Li,X.;Wang,H.;Robinson,J.T.;Sanchez,H.;Diankov,G.;Dai,H.J.Am.Chem.Soc 2009,131,15939.
[3]Tang,et al.J.Phys.Chem.C 2012,116,8778.
[4]Tang,et al.J.Chem.Phys.2011,134,044710.
[5]Tang,et al.Phys.Chem.Chem.Phys.,2012,14,16558.
[6]Tang,et al.Chem.Phys.,2012,392,33.
[7]Tang,et al.RSC Adv.,2014,4,23084.
[8]Tang,et al.Phys.Chem.Chem.Phys.,2016,18,7797.
[2]Li,X.;Wang,H.;Robinson,J.T.;Sanchez,H.;Diankov,G.;Dai,H.J.Am.Chem.Soc 2009,131,15939.
[3]Tang,et al.J.Phys.Chem.C 2012,116,8778.
[4]Tang,et al.J.Chem.Phys.2011,134,044710.
[5]Tang,et al.Phys.Chem.Chem.Phys.,2012,14,16558.
[6]Tang,et al.Chem.Phys.,2012,392,33.
[7]Tang,et al.RSC Adv.,2014,4,23084.
[8]Tang,et al.Phys.Chem.Chem.Phys.,2016,18,7797.