Electrochemical Activity of Positive Electrode Material of P2-Nax[Mg0.33Mn0.67]O2 Sodium Ion Battery

doi:10.15541/jim20200534

Abstract

Abstract:

With the advantages of low cost and wide distribution of raw materials, sodium-ion batteries are considered to be the best alternative materials for lithium-ion battery cathode materials. In the P2-phase NaMnO₂ with layered structure, binary solid solution of the transition metal layer can effectively improve the electrochemical performance of the electrode material. In this study, the structural model of Na_x[Mg_0.33Mn_0.67]O₂ with Mg ion solid solution was constructed by using the Coulombic model. The first-principles calculations revealed that discharge voltage of Na_x[Mg_0.33Mn_0.67]O₂reached 3.0 V at a sodium ion content of less than 0.67. Electronic density of states and charge population analysis showed that the solid solution of Mg motivated the anionic electrochemical activity of lattice oxygen in the P2-phase Na_x[Mg_0.33Mn_0.67]O₂, which transformed the electrochemical reaction mechanism of the system from cationic and anionic synergic redox reaction to reversible anionic redox reaction. This transformation provides a novel method for the design of electrode materials for Na ion batteries, as well as a new approach for the optimization and exploration of other ion batteries.

Key words: sodium ion battery, electrochemical activity, first principle, alkali metal doping

CLC Number:

O646

ZHANG Xiaojun, LI Jiale, QIU Wujie, YANG Miaosen, LIU Jianjun. Electrochemical Activity of Positive Electrode Material of P2-Na_x[Mg_0.33Mn_0.67]O₂ Sodium Ion Battery[J]. Journal of Inorganic Materials, 2021, 36(6): 623-628.

Figures/Tables 6

Fig. 1 Schematic diagram of P2-Na2/3[Mg1/3Mn2/3]O2

Fig. 2 Comparison of calculated and experimental XRD patterns of Na0.67[Mg0.33Mn0.67]O2

Fig. 3 Phonon dispersion curves of (A) NaMnO2 and (B) Na0.67[Mg0.33Mn0.67]O2

Fig. 4 (A) DFT-calculated structural changes and (B) discharge voltage curve of P2-Nax[Mg0.33Mn0.67]O2 during discharge

Fig. 5 Electronic density of states of (A) P2-Nax[Mg0.33Mn0.67]O2 and (B) P2-NaxMnO2 under different Na ion contents during discharge PDOS: projected density of states

Fig. 6 Charge analysis of (A) Nax[Mg0.33Mn0.67]O2 and (B) P2-NaxMnO2 under different sodium ion content

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Electrochemical Activity of Positive Electrode Material of P2-Na_x[Mg_0.33Mn_0.67]O₂ Sodium Ion Battery

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