期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 115, 期 25, 页码 12580-12585出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp2036026
关键词
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资金
- University of Queensland
- Australian Research Council
- Queensland State Government
- Australian National Computational Infrastructure Facility
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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