Adsorption and Dissociation of Ammonia Borane Outside and Inside Single-Walled Carbon Nanotubes: A Density Functional Theory Study
Author(s)
Sun, Chenghua
Du, Aijun
Yao, Xiangdong
Smith, Sean C
Griffith University Author(s)
Year published
2011
Metadata
Show full item recordAbstract
Amonia borane (AB) has been identified as a potential candidate high-capacity 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.Amonia borane (AB) has been identified as a potential candidate high-capacity 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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Journal Title
The Journal of Physical Chemistry Part C
Volume
115
Issue
25
Copyright Statement
Self-archiving of the author-manuscript version is not yet supported by this journal. Please refer to the journal link for access to the definitive, published version or contact the author[s] for more information.
Subject
Chemical sciences
Theoretical and computational chemistry not elsewhere classified
Engineering