Citation: XU Wen-Jie, HU Zi-Yu, SHAO Xiao-Hong. Density Functional Theory Study on Li-Decorated B₁₂N₁₂ Cage for Hydrogen Storage Behavior[J]. Acta Physico-Chimica Sinica, ;2012, 28(07): 1721-1725. doi: 10.3866/PKU.WHXB201205091 shu

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

1.
College of Science, Beijing University of Chemical Technology, Beijing 100029, P. R. China

Received Date: 13 February 2012
Available Online: 9 May 2012
Fund Project: 国家自然科学基金(51102009) (51102009)中央高校基础基金(JD1109)资助项目 (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).
- First-principles,
- Decoration,
- B₁₂N₁₂,
- Hydrogen storage,
- Adsorption energy
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沈阳化工大学材料科学与工程学院沈阳 110142

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