• HOME
  • 연구
  • 연구성과

연구

연구성과


Ab Initio Study of the Sodium Intercalation and Intermediate Phases in Na0.44MnO2 for Sodium-Ion Battery


Heejin Kim, Dong Jun Kim, Dong-Hwa Seo, Min Sun Yeom, Kisuk Kang, Do Kyung Kim, and Yousung Jung



 



The Na0.44MnO2 structure is a promising cathode material for sodium ion batteries due to a high capacity (130 mAh/g) and good cycle performance. In this work, we present the results of density functional theory (DFT) calculations on the structural and electrochemical properties of Na0.44MnO2, combined with experiments. Seven intermediate phases and the two-phase reactions among them were found, where the calculated voltage profile agreed well with experiments. We found that the S-shaped tunnel is not empty in the deintercalated Na0.22MnO2 structure but has a partial occupancy of sodium ions. The new sodium sites were found in a limited sodium composition range (x = 0.44–0.55) which is attributed to the electrostatic interactions between sodium ions and manganese atoms. The asymmetric lattice evolution in Na0.44MnO2 as a function of sodium insertion/deinsertion is shown to be due to the Jahn–Teller effects. On the basis of this interpretation, we suggest that the Cr substitution will reduce the volume change significantly.


Keywords: sodium ion batteries; density functional theory; sodium manganese oxide; insertion/deinsertion mechanism; Jahn−Teller distortion


For further details: http://pubs.acs.org/doi/abs/10.1021/cm300065y


?

  1. [SCIENTIFIC REPORTS] 이정용 (2013) "Plasmonic Forward Scattering Effect in Organic Solar Cells: A Powerful Optical Engineering Method"

    Date2013.04.30
    Read More
  2. [Microscopy] Osamu Terasaki (2013) "A review of fine structures of nanoporous materials as evidenced by microscopic methods"

    Date2013.03.19
    Read More
  3. [Science] 최장욱, William A. Goddard, and J. Fraser Stoddart (2013) "A Radically Configurable Six-State Compound"

    Date2013.02.04
    Read More
  4. [Nature Communications] Cafer T. Yavuz & Ali Coskun (2013) "Unprecedented high-temperature CO2 selectivity in N2-phobic nanoporous covalent organic polymers"

    Date2013.01.24
    Read More
  5. [Science] Osamu Terasaki (2012) "Synthesis of Self-Pillared Zeolite Nanosheets by Repetitive Branching"

    Date2012.08.01
    Read More
  6. [Nature] Keiichi Miyasaka & Osamu Terasaki (2012) Dodecagonal tiling in mesoporous silica

    Date2012.07.25
    Read More
  7. [JACS] 최장욱 & 정유성 (2012) "Site-Specific Transition Metal Occupation in Multicomponent Pyrophosphate for Improved Electrochemical and Thermal Properties in Lithium Battery Cathodes:

    Date2012.07.09
    Read More
  8. [Chem Mater] 김희진 & 정유성 (2012) "Ab Initio Study of the Sodium Intercalation and Intermediate Phases in Na0.44MnO2 for Sodium-Ion Battery"

    Date2012.06.29
    Read More
  9. [JPC Lett] Tod Pascal, William Goddard, & 정유성 (2012) "Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic"

    Date2012.06.29
    Read More
  10. [JPC Lett] 박준호 & 정유성 (2012) "Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2 Affinity by Metal Substitution"

    Date2012.06.29
    Read More
Board Pagination Prev 1 2 3 4 5 6 7 Next
/ 7