四氰基乙烯（TCNE）和TCNE -（掺杂）-石墨烯复合物的锂和钠储存：计算研究
Lithium and sodium storage on tetracyanoethylene (TCNE) and TCNE-(doped)-graphene complexes: a computational study
摘要：
采用密度泛函理论研究了Li和Na与四氰基乙烯（TCNE）分子的吸附以及TCNE在掺杂石墨烯上的吸附.虽然TCNE仅弱吸附在理想石墨烯上，但我们确定了TCNE通过分子C原子和表面氧原子化学吸附在Al掺杂石墨烯上的构型。高达四（五）个Li和Na原子可以存储在两个自由（吸附）TCNE上，结合能强于Li和Na金属的结合能。当每个分子存储多达三个原子时，应该可以避免常见电池电解质的还原。因此，固定在导电石墨烯基基底上的TCNE可以成为有机锂和钠离子电池的有效阳极材料。重要的是，Li和Na存储之间的比容量（每单位质量的材料，不包括Li/Na）和电压都没有显著差异，这使得这种方法通常非常有希望用于后Li存储。
英文摘要：
Li and Na attachment to free tetracyanoethylene (TCNE) molecules and TCNE adsorbed on doped graphene is studied using density functional theory. While TCNE is adsorbed only weakly on ideal graphene, we identified a configuration in which TCNE is chemisorbed on Al-doped graphene via molecule C atom and a surface oxygen atom. Up to four (five) Li and Na atoms can be stored on both free (adsorbed) TCNE with binding energies stronger than cohesive energies of the Li and Na metals. When storing up to three atoms per molecule, it should be possible to avoid reduction of common battery electrolytes. TCNE immobilized on a conducting graphene-based substrate could therefore become an efficient anode material for organic Li and Na ion batteries. Importantly, there is no significant difference either in specific capacity (per unit mass of material excluding Li/Na) nor in voltage between Li and Na storage, which makes this kind of approach very promising for post-Li storage in general.
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