• ZENGCAI MI

      Articles written in Bulletin of Materials Science

    • Investigation of potentials of C$_{30}$ and Ge$_{30}$ as anode in metal-ion batteries

      ZENGCAI MI KAIJIN ZHU LIFENG DING MEYSAM NAJAFI

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      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.

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