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Abstract

First principle calculations predicted that Li atoms can be uniformly adsorbed on both sides of BC3 sheet without clustering. After the coverage of adsorbed Li atoms approaches 33.3%, Li+BC3 complex attains a largest hydrogen storage ability of 12.57 wt.%. Thermodynamic analysis confirms that at room temperature (300 K) and pressure in the range of 115–250 atm, Li+BC3 complex can have the hydrogen storage capacity mentioned above. These values satisfy not only the DOE (U.S.) requirement but also the security needs in application.

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1.
Funds:Project supported by the New Century Excellent Talents in University in Ministry of Education of China(Grant No. NCET-09-0867), and the Shandong Natural Science Foundation for Distinguished Young Scientists, China (Grant No. 2008JQ2).

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Vol. 62, Issue 13 - 2013-07-05

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