掺杂剂
富勒烯
氢
兴奋剂
材料科学
吸附
物理
物理化学
原子物理学
化学
凝聚态物理
量子力学
作者
Yong Jin Kim,Yufeng Zhao,Andrew J.K. Williamson,Michael J. Heben,Shuang-Nan Zhang
标识
DOI:10.1103/physrevlett.96.016102
摘要
First-principles density functional and quantum Monte Carlo calculations of light-element doped fullerenes reveal significantly enhanced molecular H2 binding for substitutional B and Be. A nonclassical three-center binding mechanism between the dopant and H2 is identified, which is maximized when the empty p(z) orbital of the dopant is highly localized. The calculated binding energies of 0.2-0.6 eV/H2 is suited for reversible hydrogen storage at near standard conditions. The calculated H2 sorption process is barrier-less, which could also significantly simplify the kinetics for the storage.
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