Unveiling the thermodynamic and kinetic properties of ... Information Unveiling the thermodynamic...
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Supporting Information Unveiling the thermodynamic and kinetic properties of Eldfellite, NaFe(SO 4 ) 2 : toward a high-capacity and low- cost cathode material Amitava Banerjee *a , Rafael B. Araujo *a and Rajeev Ahuja a,b a Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, S-75120 Uppsala, Sweden. b Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden. a) b) c) d) e) f) g) h) i) Figure S1. The ground state structure of each composition of Na x Fe(SO 4 ) 2 (x=0-2), obtaining from the global optimization process is shown here. a) Na 0 Fe(SO 4 ) 2 , b) Na 0.25 Fe(SO 4 ) 2 , c) Na 0.5 Fe(SO 4 ) 2 , d) Na 0.75 Fe(SO 4 ) 2 , e) Na 1 Fe(SO 4 ) 2 , f) Na 1.25 Fe(SO 4 ) 2 , g) Na 1.5 Fe(SO 4 ) 2 , h) Na 1.75 Fe(SO 4 ) 2 , and i) Na 2 Fe(SO 4 ) 2 . Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A. This journal is © The Royal Society of Chemistry 2016
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Transcript of Unveiling the thermodynamic and kinetic properties of ... Information Unveiling the thermodynamic...
Supporting Information
Unveiling the thermodynamic and kinetic properties of Eldfellite, NaFe(SO4)2: toward a high-capacity and low-
cost cathode material
Amitava Banerjee*a, Rafael B. Araujo*a and Rajeev Ahujaa,b aCondensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala
University, S-75120 Uppsala, Sweden. bApplied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology
(KTH), S-100 44 Stockholm, Sweden.
a) b) c)
d) e)
f)
g) h) i)
Figure S1. The ground state structure of each composition of NaxFe(SO4)2 (x=0-2), obtaining from the global optimization process is shown here. a) Na0Fe(SO4)2, b) Na0.25Fe(SO4)2, c) Na0.5Fe(SO4)2, d) Na0.75Fe(SO4)2, e) Na1Fe(SO4)2, f) Na1.25Fe(SO4)2, g) Na1.5Fe(SO4)2, h) Na1.75Fe(SO4)2, and i) Na2Fe(SO4)2.
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.This journal is © The Royal Society of Chemistry 2016
