First principle calculations on pristine and Mn-doped iron fluorophosphates as sodium-ion battery cathode materials

Z. El Kacemi,Z. Mansouri, A. Benyoussef,A. El Kenz,M. Balli,O. Mounkachi

Computational Materials Science（2022）

引用 6|浏览10

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摘要

•Electronic and electrochemical properties of Mn-doped Na2FePO4F are investigated by DFT calculations.•A significant decrease in the Na+ diffusion energy is observed for Na2Fe0.5Mn0.5PO4F.•A marked enhancement of average voltage and quality factor is seen for Na2Fe0.5Mn0.5PO4F.

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关键词

DFT calculations,Sodium-ion batteries,Cathodes,Fluorophosphates

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