CO在P d掺杂BNNT上的吸附性质  

Adsorption properties of CO on boron nitride nanotube with Pd doped

作　　者：孙苗[1] 刘萍[1] 崔彧[1] 张辉[1] 

机构地区：[1]哈尔滨理工大学 化学与环境工程学院 黑龙江 哈尔滨,150080

出　　处：《哈尔滨工程大学学报》2013年第8期1057-1061,共5页Journal of Harbin Engineering University

基　　金：教育部博士点专项科研基金资助项目(20112303110005);黑龙江省教育厅面上基金资助项目(12531127)

摘　　要：硼氮纳米管(BNNT)具有较高的比表面,有成为良好的吸附材料应用于气敏材料的潜能;然而其较高的禁带宽度限制了在敏感材料方面的应用.针对BNNT导电能力较弱的问题,采用密度泛函理论计算研究了Pd掺杂三周期(5,5)、(6,6)、(7,7)硼氮纳米管吸附CO的结构与性质.研究结果表明,当Pd原子取代掺杂BNNT中的一个B原子或者N原子使得纳米管几何结构和能带结构发生了明显的变化,带隙有明显降低,最低降至2.0 eV.当掺杂后的BNNT吸附CO以后,能带带隙的变化比较明显(大于0.5 eV),这表明掺杂体系对CO具有较好的敏感性.Boron nitride nanotube ( BNNT) has a high specific surface, so it has potential to be significant adsor-bent material applying in gas sensitive materials. However, its application in sensitive materials is limited for its high forbidden bandwidth. Aiming at its weaker conductivity, density functional theory was used to study the prop-erty, geometry and electronic structures of Pd-doped three periods (5,5), (6,6) and (7,7) BNNT systems. Re-search results demonstrate that geometry and electronic structures are changed obviously when B or N atom is substi-tuted by Pd atom, namely the band gaps of doped system become smaller than that of original system, the lowest band gap is about 2.0 eV. There are clear changes of band gaps ( more than 0.5 eV) when CO is absorbed onto BNNT, and that indicate the doped systems have nice sensitivity to CO molecule.

关 键 词：硼氮纳米管 Pd掺杂 吸附 密度泛函理论 

分 类 号：O641[理学—物理化学]