Theoretical Study of the Adsorption of Carbon Monoxide on Pristine and Silicon-Doped Boron Nitride Nanotubes
Keyword(s):
Si Doped
◽
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.
2008 ◽
Vol 8
(8)
◽
pp. 4041-4048
◽
2019 ◽
Vol 41
(1)
◽
pp. 82-95
◽
Keyword(s):
2019 ◽
Vol 22
(7)
◽
pp. 470-482
2019 ◽
Vol 18
◽
pp. e00354
◽
2013 ◽
Vol 31
(9)
◽
pp. 767-776
◽
Keyword(s):