Wang Jianfeng, Li Weihua, Ma Lina
Science & Technology College, North China Electric Power University, Baoding, 071003, China.
School of Energy Power and Mechanical Engineering, North China Electric Power University, Baoding, 071003, China.
J Mol Model. 2021 Feb 2;27(2):64. doi: 10.1007/s00894-021-04695-3.
Here, the potential of C, C, and Ge nanocages as anodes of Na-ion battery (IB) and K-IB are investigated by DFT/M06-2X and DFT/B3LYP in gas and solvent. The E and E of C, C, and Ge nanocages are investigated by theoretical methods. The vertical and adiabatic EA and IP of C, C, and Ge nanocages are examined in gas and solvent. The E of Na and K on inner and outer positions of C, C, and Ge nanocages are investigated. The V and C of C, C, and Ge as anodes of batteries are investigated. The results of this paper proposed the nano materials (C and Ge nanocage) as anodes of Na-IB and K-IB with higher C and V than graphene nanosheet.
在此，通过在气相和溶剂中的密度泛函理论（DFT）/M06 - 2X和DFT/B3LYP方法，研究了C、C和Ge纳米笼作为钠离子电池（NIB）和钾离子电池（K - IB）负极的潜力。通过理论方法研究了C、C和Ge纳米笼的E和E。在气相和溶剂中考察了C、C和Ge纳米笼的垂直和绝热电子亲和能（EA）和电离能（IP）。研究了Na和K在C、C和Ge纳米笼内部和外部位置的E。研究了C、C和Ge作为电池负极的V和C。本文的结果提出了纳米材料（C和Ge纳米笼）作为NIB和K - IB的负极，其比电容（C）和电压（V）高于石墨烯纳米片。
