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

被引：0

作者：

Liu Y. ^{[1
]}

An L. ^{[1
]}

Gong L. ^{[1
]}

Liu T. ^{[2
]}

Dai L. ^{[1
]}

机构：

[1] College of Mechanical Engineering, North China University of Science and Technology, Tangshan

[2] College of Sciences, North China University of Science and Technology, Tangshan

来源：

Fuhe Cailiao Xuebao/Acta Materiae Compositae Sinica | 2018年 / 35卷 / 05期

关键词：

B or N doping; Capped carbon nanotubes; Carbon nanotubes-supported Pt catalyst; The first principles;

D O I：

10.13801/j.cnki.fhclxb.20170702.003

中图分类号：

学科分类号：

摘要：

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. © 2018, Editorial Office of Acta Materiae Compositae Sinica. All right reserved.

引用

页码：1332 / 1338

页数：6

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