过渡金属掺杂的石墨烯吸附光气的第一性原理研究
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- 英文论文题名：Adsorption of phosgene molecule on the metal-doped graphene:First priciples calculations
- 论文作者：张彤 ; 唐树伟 ; 孙昊
- 英文论文作者：Tong Zhang ; Shuwei Tang ; Hao Sun ; Department of Chemistry ; University of Northeast Normal
- 年：2016
- 作者机构：东北师范大学化学学院;
- 论文关键词：金属掺杂的石墨烯 ; 吸附能 ; 光气 ; 电学性质
- 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-第二十六分会：环境化学
- 语种：中文
- 分类号：O613.71;O647.3
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第二十六分会 ; 环境化学
- 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：163k
- 原文格式：D
- 会议级别：全国
摘要
光气是一种强刺激、窒息性气体、有剧毒,是一种重要的有机中间体,曾用于军事战争。使用基于密度泛函理论的第一性原理,计算了光气分子在本征石墨烯和金属掺杂(M=Zr、Ti、Mo、Fe、Co)的石墨烯上的吸附,并通过Mülliken布局分析、态密度、轨道分析、吸附能方面进一步研究光气分子与在本征石墨烯或金属掺杂石墨烯间的作用。结果表明,光气分子在本征石墨烯上是弱的物理吸附,而当在石墨烯上掺杂金属原子后,其作用变为强的化学吸附,因为金属原子与光气中的氧原子成键。在吸附光气后,电学性质发生明显的变化,这种明显变化使得金属掺杂的石墨烯成为一种检测光气的良好材料。
Phosgene is highly toxic and suffocating gas,which has been used as a chemical weapon during the World War.It is also an important intermediate in organic synthesis.Using first principles based on density functional theory,the adsorption of phosgene molecules on intrinsic graphene and metal doped(M = Zr,Ti,Mo,Fe,Co) graphene were calculated.The nature of interaction between the phosgene molecule and graphene is discovered by Mülliken distribution,density of states,orbital analysis.Results show that the interaction between the phosgene molecules and intrinsic graphene is weak physical adsorption.But after doping metal,the interaction becomes stronger chemical adsorption because the metal atom and oxygen atom of phosgene form chemical bond.After adsorbing phosgene,metal-doped graphene exhibits different properties,which makes it promising as the detection material for phosgene.
Phosgene is highly toxic and suffocating gas,which has been used as a chemical weapon during the World War.It is also an important intermediate in organic synthesis.Using first principles based on density functional theory,the adsorption of phosgene molecules on intrinsic graphene and metal doped(M = Zr,Ti,Mo,Fe,Co) graphene were calculated.The nature of interaction between the phosgene molecule and graphene is discovered by Mülliken distribution,density of states,orbital analysis.Results show that the interaction between the phosgene molecules and intrinsic graphene is weak physical adsorption.But after doping metal,the interaction becomes stronger chemical adsorption because the metal atom and oxygen atom of phosgene form chemical bond.After adsorbing phosgene,metal-doped graphene exhibits different properties,which makes it promising as the detection material for phosgene.
引文
[1]Dai,J.;Yuan,J.;Giannozzi,P.Applied Physics Letters 2009,95,232105.
[2]Jiang,Q.G.;Ao,Z.M.;.Physical chemistry chemical physics:PCCP 2013,15,10859.
[3]Sun,Q.;Li,Z.;Searles,D.J.;Chen,Y.;Lu,G.M.;Du,A.Journal of the American Chemical Society 2013,135,8246.
[4]Cazorla,C.Coordination Chemistry Reviews 2015,300,142.
[5]Srivastava,P.;Sharma,V.;Jaiswal,N.K.Microelectronic Engineering 2015,146,62.
[2]Jiang,Q.G.;Ao,Z.M.;.Physical chemistry chemical physics:PCCP 2013,15,10859.
[3]Sun,Q.;Li,Z.;Searles,D.J.;Chen,Y.;Lu,G.M.;Du,A.Journal of the American Chemical Society 2013,135,8246.
[4]Cazorla,C.Coordination Chemistry Reviews 2015,300,142.
[5]Srivastava,P.;Sharma,V.;Jaiswal,N.K.Microelectronic Engineering 2015,146,62.
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