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

Wang, Ruoxi; Zhang, Dongju

doi:10.1071/ch08226

Public

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

Published in Australian Journal of Chemistry • Dec 10, 2008

Authors:

Ruoxi Wang

Dongju Zhang

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 ...

Subject

Physisorption

Boron nitride

Doping

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