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Defect formations and pH-dependent kinetics in krohnkite Na2Fe (SO4)(2)center dot 2H(2)O based cathode for sodium-ion batteries: Resembling synthesis conditions through chemical potential landscape
Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 530, SE-75121 Uppsala, Sweden..
Kasetsart Univ, Fac Sci, Dept Phys, Bangkok 10900, Thailand..
Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 530, SE-75121 Uppsala, Sweden..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2019 (English)In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 55, p. 123-134Article in journal (Refereed) Published
Abstract [en]

Thermodynamics and kinetics of intrinsic point defects in Na2Fe(SO4)(2)center dot 2H(2)O, a high-voltage cathode for Na-ion batteries, are studied by means of first-principles density functional theory. Electronic structures of charged defects are calculated to study their influences towards electronic and electrochemical properties as well as to probe hole polaron formation. As defect formation energy strongly depends on atomic chemical potentials, we initiate a systematic approach to determine their valid ranges for the pentrary Na-Fe-S-O-H compound under thermodynamic equilibria and correlate them with approximated pH parameters in solution-based synthesis. Given chemical potential landscape and formation energy, we find that Fe-Na(1+), V-Na(1-,0) and Na-Fe(1-,0) are dominant and their concentrations could be manipulated through pH condition and oxygen content in the precursor solution. It is predicted that the channel blockage due to Fe-Na would appear under strong acidic growth condition but could be diminished under weak acidic condition (4.7 <= pH <= 5.6) where Na-Fe facilitates a faster migration between each diffusion channel. Our results do not only explain the origin of intercalation mechanism and improved electronic conduction, but also demonstrates the pH influence towards conductivities in the cathode material.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2019. Vol. 55, p. 123-134
Keywords [en]
Chemical potentials, Defects, DFT, Diffusions, Sodium-ion batteries
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-241320DOI: 10.1016/j.nanoen.2018.10.038ISI: 000454636200012Scopus ID: 2-s2.0-85056190760OAI: oai:DiVA.org:kth-241320DiVA, id: diva2:1282539
Note

QC 20190125

Available from: 2019-01-25 Created: 2019-01-25 Last updated: 2019-01-25Bibliographically approved

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Ahuja, Rajeev

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