Adsorption and Dissociation of Ammonia Borane Outside and Inside Single-Walled Carbon Nanotubes: A Density Functional Theory Study
File version
Author(s)
Du, Aijun
Yao, Xiangdong
Smith, Sean C
Griffith University Author(s)
Primary Supervisor
Other Supervisors
Editor(s)
Date
Size
File type(s)
Location
License
Abstract
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.
Journal Title
The Journal of Physical Chemistry Part C
Conference Title
Book Title
Edition
Volume
115
Issue
25
Thesis Type
Degree Program
School
Publisher link
Patent number
Funder(s)
Grant identifier(s)
Rights Statement
Rights 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.
Item Access Status
Note
Access the data
Related item(s)
Subject
Chemical sciences
Theoretical and computational chemistry not elsewhere classified
Engineering