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.
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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|Item Type:||Journal Article|
|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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