Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (07): 1721-1725.doi: 10.3866/PKU.WHXB201205091


Density Functional Theory Study on Li-Decorated B12N12 Cage for Hydrogen Storage Behavior

XU Wen-Jie, HU Zi-Yu, SHAO Xiao-Hong   

  1. College of Science, Beijing University of Chemical Technology, Beijing 100029, P. R. China
  • Received:2012-02-13 Revised:2012-05-07 Published:2012-06-07
  • Contact: SHAO Xiao-Hong
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (51102009) and Fundamental Research Funds for the Central Universities, China (JD1109).


Hydrogen storage behavior in a Li-decorated B12N12 cage is investigated using first-principles calculations based on density functional theory (DFT). In the optimized adsorption structure, three Li atoms are adsorbed above the N atom of the B12N12 cage (Top-N site). Each Li atom is adsorbed on the bridge site of B-N between the four- and six-membered rings. In addition, each Li atom in the B12N12 cage adsorbs three H2 molecules, and two H2 molecules are adsorbed outside the B12N12 cage, with an average H2 adsorption energy of -0.14 eV. Inside the B12N12 cage, the adsorbed hydrogen remains in the molecular form. Our work shows that the maximum hydrogen storage capacity of Li-decorated B12N12 cage is 9.1% (w).

Key words: First-principles, Decoration, B12N12, Hydrogen storage, Adsorption energy


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