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    • Keywords

       

      Nanocage; voltage of cell; DFT; anode electrode; battery.

    • Abstract

       

      Performances of C$_{30}$ and Ge$_{30}$ nanocages for anode electrodes in metal-ion battery (MI-B) are studied. Abilities of halogens (F, Br and Cl) adsorption on C$_{30}$ and Ge$_{30}$ potential for anode electrodes of MI-Bs were investigated. Gibbs free energy, voltage of cell, adsorption energy and orbital energy values of studied complexes were calculated and werecompared. Results displayed the $V_{\rm cell}$ of K-Ge$_{30}$ was higher than Na- and Li-Ge$_{30}$ 0.15 and 0.29 V. $V_{\rm cell}$ of K, Na and Li onGe$_{30}$ were higher than C$_{30}$ 0.18, 0.17 and 0.15 V. The G$_{\rm ad}$ of halogens (F, Br and Cl) on Ge$_{30}$ were higher than C$_{30}$ 5.19,4.63 and 4.91 eV. $V_{\rm cell}$ of K-halogen-, Na-halogen- and Li-halogen-Ge$_{30}$ are higher than C$_{30}$ 0.39, 0.36 and 0.32 V. G$_{\rm ad}$ of2, 3 and 4 halogens (F, Br and Cl) on Ge$_{30}$ are higher than C$_{30}$ ca 5.12, 3.29 and 4.64 eV, respectively. Finally, the F-Ge$_{29}$ with high performance and $V_{\rm cell}$ was proposed as anode electrode of potassium ion battery.

    • Author Affiliations

       

      ZENGCAI MI1 KAIJIN ZHU1 LIFENG DING2 MEYSAM NAJAFI3

      1. Department of Materials Engineering, Taiyuan Institute of Technology, Taiyuan 030008, People’s Republic of China
      2. Department of Chemistry and Chemical Engineering, Taiyuan Institute of Technology, Taiyuan 030008, People’s Republic of China
      3. Medical Biology Research Center, Health Technology Institute, Kermanshah University of Medical Sciences, Kermanshah, Iran
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