B或N掺杂端部封闭碳纳米管吸附Pt的第一性原理计算

刘扬; 安立宝; 龚亮; 刘涛; 代利峰

doi:10.13801/j.cnki.fhclxb.20170702.003

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B或N掺杂端部封闭碳纳米管吸附Pt的第一性原理计算

doi: 10.13801/j.cnki.fhclxb.20170702.003

1.
华北理工大学机械工程学院, 唐山 063210;
2.
华北理工大学理学院, 唐山 063210

基金项目: 国家自然科学基金（51472074；51172062）；河北省引进海外高层次人才"百人计划"（E2012100005）；华北理工大学研究生创新项目（2017S26）

详细信息

通讯作者:
安立宝,博士,教授,硕士生导师,研究方向为微纳制造技术、先进纳米材料制备、特性及应用,E-mail:lan@ncst.edu.cn

中图分类号: TB333
计量
- 文章访问数: 607
- PDF下载量: 280
- 被引次数: 0
出版历程
- 收稿日期: 2017-04-26
- 修回日期: 2017-06-23
- 刊出日期: 2018-05-15

Adsorption of Pt atom on capped carbon nanotubes doped with B or N: The first principles study

1.
College of Mechanical Engineering, North China University of Science and Technology, Tangshan 063210, China;
2.
College of Sciences, North China University of Science and Technology, Tangshan 063210, China

摘要

摘要: 由于碳纳米管（CNTs）载Pt催化剂中，CNTs与Pt纳米颗粒间的交互作用弱，导致两者间导电性较差，并且容易引起Pt脱落或团聚。本文采用第一性原理对Pt原子在CNTs封闭端部的吸附行为进行了研究，发现B掺杂可以使（5，5）型和（9，0）型CNTs与Pt间的平均吸附能分别提高12.7%和19.6%，N掺杂可以使（5，5）型和（9，0）型CNTs与Pt间的平均吸附能分别提高22.4%和18.4%，并且CNTs与Pt间的电荷转移量较管壁吸附也得到了明显提升，同时B或N掺杂使CNTs-Pt体系的稳定性最高可分别提升133.8%和237.3%，说明在CNTs端部掺杂B或N可提高CNTs载Pt催化剂的性能。
- 第一性原理 /
- 端部封闭碳纳米管 /
- B或N掺杂 /
- 碳纳米管载Pt催化剂
Abstract: Because of the poor interaction between carbon nanotubes(CNTs) and Pt nanoparticles in CNTs-supported Pt catalyst, the electrical conductivity between them is poor and the Pt nanoparticles may fall off or agglomerate. In this paper, the adsorption of Pt atom at different sites of the CNTs cap was investigated using the first principles theory. It is found that the average adsorption energy between (5,5) CNTs-Pt and (9,0) CNTs-Pt at different sites can be increased respectively by 12.7% and 19.6% by doping B, and 22.4% and 18.4% by doping N. The charge transfer between CNTs and Pt can also be significantly elevated compared with Pt adsorption at the tube side. In addition, the stability of the CNTs-Pt system can be increased by up to 133.8% (B-doping) and 237.3% (N-doping). The research indicates that doping B or N at the CNTs end can both improve the efficiency of CNTs-supported Pt catalyst.
- the first principles /
- capped carbon nanotubes /
- B or N doping /
- carbon nanotubes-supported Pt catalyst