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

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


Author Sun, Chenghua
Du, Aijun
Yao, Xiangdong
Smith, Sean C.
Title Adsorption and dissociation of ammonia borane outside and inside single-walled carbon nanotubes: A density functional theory study
Journal name Journal of Physical Chemistry C   Check publisher's open access policy
ISSN 1932-7447
1932-7455
Publication date 2011-06
Sub-type Article (original research)
DOI 10.1021/jp2036026
Volume 115
Issue 25
Start page 12580
End page 12585
Total pages 6
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2012
Language eng
Formatted 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.
Keyword Hydrogen Storage Material
N-H Compounds
Catalyzed Dehydrogenation
Thermal-Decomposition
H-2 Release
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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