Adsorption and dissociation of ammonia borane outside and inside single-walled carbon nanotubes : A density functional theory study

Sun, Chenghua, Du, Aijun, Yao, Xiangdong, & Smith, Sean C. (2011) Adsorption and dissociation of ammonia borane outside and inside single-walled carbon nanotubes : A density functional theory study. The Journal of Physical Chemistry C, 115(25), pp. 12580-12585.

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Abstract

Amonia borane (AB) has been identified as a potential candidate highcapacity hydrogen storage material. This work probes the adsorption and dissociation of AB inside and outside single-walled carbon nanotubes (SWCNTs) within the framework of density functional theory. The dissociation barriers of AB have been calculated and compared with that of the isolated AB molecule. On the basis of the present calculations, no notable improvement results from SWCNT confinement; on the contrary, the dissociation barrier slightly increases with respect to isolated AB.

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3 citations in Web of Science®

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ID Code: 61137
Item Type: Journal Article
Refereed: Yes
Additional URLs:
DOI: 10.1021/jp2036026
ISSN: 1932-7455 (print)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
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Copyright Owner: Copyright 2011 American Chemical Society
Deposited On: 08 Jul 2013 01:55
Last Modified: 15 Jul 2013 06:00

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