Adsorption and Dissociation of Ammonia Borane Outside and Inside Single-Walled Carbon Nanotubes: A Density Functional Theory Study

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Sun, Chenghua
Du, Aijun
Yao, Xiangdong
Smith, Sean C
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2011
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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.

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The Journal of Physical Chemistry Part C

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115

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25

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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.

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Chemical sciences

Theoretical and computational chemistry not elsewhere classified

Engineering

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