物理化学学报2012，Vol.28Issue(7)：1721-1725,5.DOI:10.3866/PKU.WHXB201205091
Li修饰B12N12储氢行为的密度泛函理论研究
Density Functional Theory Study on Li-Decorated B12N12 Cage for Hydrogen Storage Behavior
摘要
Abstract
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 B12M12 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).关键词
第一性原理/修饰/B12N12/储氢/吸附能Key words
First-principles/ Decoration/ B12N12/ Hydrogen storage/ Adsorption energy分类
化学化工引用本文复制引用
许文杰,胡自玉,邵晓红..Li修饰B12N12储氢行为的密度泛函理论研究[J].物理化学学报,2012,28(7):1721-1725,5.基金项目
国家自然科学基金(51102009)和中央高校基础基金(JD1109)资助项目 （51102009）
