哈尔滨工程大学学报Issue(8)：1057-1061,5.DOI:10.3969/j.issn.1006-7043.201304038
CO在P d掺杂BNNT上的吸附性质
Adsorption properties of CO on boron nitride nanotube with Pd doped
摘要
Abstract
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Key words
boron nitride nanotubes/Pd-doped/adsorption/density functional theory分类
化学化工引用本文复制引用
孙苗,刘萍,崔彧,张辉..CO在P d掺杂BNNT上的吸附性质[J].哈尔滨工程大学学报,2013,(8):1057-1061,5.基金项目
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）． （）
