Alkali-Metal-Doped B(80) as High-Capacity Hydrogen Storage Media

作者：Li Yuanchang^*; Zhou Gang; Li Jia; Gu Bin Ling; Duan Wenhui

来源：Journal of Physical Chemistry C, 2008, 112(49): 19268-19271.

DOI：10.1021/jp807156g

We study the feasibility of the alkali-metal (AM = Li, Na, K)-doped B(80) fullerenes for hydrogen storage using first-principles calculations. It is found that the AM atoms are strongly attached at the centers of the pentagons of the B(80), forming B(80)AM(m) complexes (1 <= m <= 12). This bonding can be attributed to the charge transfer between the AM atoms and fullerenes, such as the case of the C(60)AM. The charge redistribution induces an electric field mainly around the positively charged AM atoms, which polarizes the H(2) molecules but does not make them dissociate. The B(80)Na(12) and B(80)K(12) can store up to 72 H, molecules with binding energies of 1.67 and 1.99 kcal/mol, respectively, resulting in gravimetric densities of hydrogen of 11.2% and 9.8%. Moreover, the AM atoms do not cluster on the B80, which facilitates the reversible hydrogen adsorption/ desorption.

• 出版日期2008-12-11
• 单位清华大学