FIRST-PRINCIPLES STUDY OF OLIVINE-TYPE NAMNPO4 AS POSITIVE ELECTRODE MATERIALS FOR RECHARGEABLE SODIUM ION BATTERIES.

Bikkina Bhuvan Venkat Chowdary; Siddam Chandana; Balgam Krishna Chaitanya.

doi:10.21474/IJAR01/3637

27 Mar 2017 Vol. 5 (03) pp. 1298-1303 DOI: 10.21474/IJAR01/3637

FIRST-PRINCIPLES STUDY OF OLIVINE-TYPE NAMNPO4 AS POSITIVE ELECTRODE MATERIALS FOR RECHARGEABLE SODIUM ION BATTERIES.

Bikkina Bhuvan Venkat Chowdary, Siddam Chandana and Balgam Krishna Chaitanya.

B.Tech student, Department of Mechanical Engineering, GITAM University Hyderabad, India.

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Abstract

The diffusion mechanism of Na ions in the olivine-type NaMnPO4 is investigated by first-principles calculations. Electron transport properties studied by first-principles density functional theory (DFT) GGA+U method and achieved Final Energy/Atom -7.03 eV. The calculated diffusion energy was 0.65 eV for Na to diffuse along the (0 1 0) direction. The large inter and intra-layer distance of Mn 3.156 Ao and 6.312 Ao offers feasible channels for fast Na ion diffusion in (0 1 0) direction. Implications of first-principles calculations useful strategy for better understanding the electrochemical properties of olivine-type NaMnPO4 are discussed for designing better-performing Na ion rechargeable batteries.

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How to Cite This Article

Bikkina Bhuvan Venkat Chowdary, Siddam Chandana and Balgam Krishna Chaitanya. (2017); FIRST-PRINCIPLES STUDY OF OLIVINE-TYPE NAMNPO4 AS POSITIVE ELECTRODE MATERIALS FOR RECHARGEABLE SODIUM ION BATTERIES., International Journal of Advanced Research (IJAR), 5 (03), 1298-1303, ISSN 2320-5407. DOI: https://doi.org/10.21474/IJAR01/3637

Corresponding Author

Bikkina Bhuvan Venkat Chowdary
B.Tech Student

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