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

作者:Sun Chenghua; Du Aijun; Yao Xiangdong; Smith Sean C*
来源:Journal of Physical Chemistry C, 2011, 115(25): 12580-12585.
DOI:10.1021/jp2036026

摘要

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.

  • 出版日期2011-6-30