金属VO单层作为锂、钠、钾、镁或钙离子存储的阳极材料：第一性原理研究。
Metallic VO monolayer as an anode material for Li, Na, K, Mg or Ca ion storage: a first-principle study.
作者信息
Wang Yusheng, Song Nahong, Song Xiaoyan, Zhang Tianjie, Zhang Qiaoli, Li Meng
机构信息
School of Mathematics and Statistics, North China University of Water Resources and Electric Power Zhengzhou Henan 450046 China
International Joint Research Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University Zhengzhou 450001 China.
出版信息
RSC Adv. 2018 Mar 19;8(20):10848-10854. doi: 10.1039/c8ra00861b. eCollection 2018 Mar 16.
Using density functional theory (DFT), we assess the suitability of monolayer VO as promising electrode materials for Li, Na, K, Mg and Ca ion batteries. The metallic VO monolayer can offer an intrinsic advantage for the transportation of electrons in materials. The results suggest that VO can provide excellent mobility with lower diffusion barriers of 0.043 eV for K, 0.119 eV for Li, 0.098 eV for Na, 0.517 eV for Mg, and 0.306 eV for Ca. The specific capacities of Li, Na and Mg can reach up to 968, 613 and 815 mA h g respectively, which are significantly larger than the corresponding value of graphite. Herein, with high open-circuit voltage the VO sheet could be a promising candidate for the anode material in battery applications.
我们使用密度泛函理论（DFT）评估单层VO作为锂、钠、钾、镁和钙离子电池的有前景电极材料的适用性。金属VO单层可为材料中的电子传输提供内在优势。结果表明，VO能为K提供0.043 eV、为Li提供0.119 eV、为Na提供0.098 eV、为Mg提供0.517 eV以及为Ca提供0.306 eV的较低扩散势垒，从而具有出色的迁移率。Li、Na和Mg的比容量分别可达968、613和815 mA h g，显著高于石墨的相应值。在此，VO片材凭借高开路电压，有望成为电池应用中阳极材料的候选者。
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