期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 4, 期 2, 页码 451-457出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5ta08114a
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资金
- Erasmus Mundus
- Swedish Institute
- Carl Tryggers Stiftelse for Vetenskaplig Forskning (CTS)
- Swedish Institute (SI)
- Swedish Research Council (VR)
- Swedish Energy Agency
- StandUP
Sodium ion batteries have emerged as a good alternative to lithium based systems due to their low cost of production. In this scenario, the search for higher voltage, sodium cathodes results in a new promising alluaudite structure Na2+2xMn2-x(SO4)(3). The structural, electronic and Na diffusion properties along with defects have been reported in this investigation within the framework of density functional theory. A band gap of 3.61 eV has been computed and the average deintercalation potential is determined to be 4.11 V vs. Na/Na+. A low concentration of anti-site defects is predicted due to their high formation energy. The biggest issue for the ionic diffusion in the Na2+2xMn2-x(SO4)(3) crystal structure is revealed to be the effect of Mn vacancies increasing the activation energy of Na+ ions that hop along the [001] equilibrium positions. This effect leads to activation energies of almost the same high values for the ionic hop through the [010] direction characterizing a 2D like ionic diffusion mechanism in this system.
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