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Sodium ion diffusion and voltage trends in phosphates Na4M3(PO4)2P2O7 (M = Fe, Mn, Co, Ni) for possible high-rate cathodes


Reference:

Wood, S. M., Eames, C., Kendrick, E. and Islam, M. S., 2015. Sodium ion diffusion and voltage trends in phosphates Na4M3(PO4)2P2O7 (M = Fe, Mn, Co, Ni) for possible high-rate cathodes. Journal of Physical Chemistry C, 119 (28), pp. 15935-15941.

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      Official URL:

      http://dx.doi.org/10.1021/acs.jpcc.5b04648

      Abstract

      Polyanionic phosphates have the potential to act as low-cost cathodes and stable framework materials for Na ion batteries. The mixed phosphates Na4M3(PO4)2P2O7 (M = Fe, Mn, Co, Ni) are a fascinating new class of materials recently reported to be attractive Na ion cathodes which display low-volume changes upon cycling, indicative of long-lifetime operation. Key issues surrounding intrinsic defects, Na ion migration mechanisms, and voltage trends have been investigated through a combination of atomistic energy minimization, molecular dynamics (MD), and density functional theory simulations. For all compositions, the most energetically favorable defect is calculated to be the Na/M antisite pair. MD simulations suggest Na+ diffusion extends across a 3D network of migration pathways with an activation barrier of 0.20–0.24 eV, and diffusion coefficients (DNa) of 10–10–10–11 cm2 s–1 at 325 K, suggesting good rate capability. The voltage trends indicate that doping the Fe-based cathode with Ni can significantly increase the voltage, and hence the energy density.

      Details

      Item Type Articles
      CreatorsWood, S. M., Eames, C., Kendrick, E. and Islam, M. S.
      DOI10.1021/acs.jpcc.5b04648
      DepartmentsFaculty of Science > Chemistry
      Research CentresCentre for Sustainable Chemical Technologies
      Publisher StatementSodium_Ion_Diffusion_and_Voltage_Trends_in_Phosphates_.pdf: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b04648;Na4MPO_JPC_SuppInfo_17june15.pdf: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b04648
      RefereedYes
      StatusPublished
      ID Code46073

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