Theoretical Study of the Adsorption of Carbon Monoxide on Pristine and Silicon-Doped Boron Nitride Nanotubes

Ruoxi Wang; Dongju Zhang

doi:10.1071/CH08226

RESEARCH ARTICLE

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Theoretical Study of the Adsorption of Carbon Monoxide on Pristine and Silicon-Doped Boron Nitride Nanotubes

Ruoxi Wang ^A ^B and Dongju Zhang ^A ^C

+ Author Affiliations

- Author Affiliations

^A Institute of Theoretical Chemistry, Key Laboratory of Colloid and Interface Chemistry, Ministry of Education, Shandong University, Jinan, 250100, China.

^B Technological Department, Shandong Police College, Jinan, 250014, China.

^C Corresponding author. Email: zhangdj@sdu.edu.cn

Australian Journal of Chemistry 61(12) 941-945 https://doi.org/10.1071/CH08226
Submitted: 29 May 2008 Accepted: 27 September 2008 Published: 10 December 2008

Abstract

In order to explore the novel application of boron nitride nanotubes (BNNTs), we investigate reactivities of pristine and silicon-doped (Si-doped) (8,0) single-walled BNNTs towards the CO molecule by performing density functional theory calculations. Compared with weak physisorption on the pristine BNNT, the CO molecule presents strong chemical interaction with the Si-doped BNNT, as indicated by the calculated geometrical structures and electronic properties for these systems. It is suggested that doping BNNTs with silicon is expected to be a suitable strategy for adjusting the properties of BNNTs, and that Si-doped BNNTs are expected to find novel applications in nanotechnology.

Acknowledgements

The work described in the present paper is jointly supported by the National Natural Science Foundation of China (Grant Nos 20773078 and 20873076), China Postdoctoral Science Foundation funded project, and the National Basic Research Program of China (973 Program) (Grant No. 2007CB936602).

References

Theoretical Study of the Adsorption of Carbon Monoxide on Pristine and Silicon-Doped Boron Nitride Nanotubes

Abstract

Acknowledgements

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