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Selected Works of Santosh KC
Article
Crystal structure and multi-component effects in tetrahedral silicate cathode materials for rechargeable Li-ion batteries
Electrochimica Acta (2014)
  • Roberto C. Longo, The University of Texas at Dallas
  • Ka Xiong, The University of Texas at Dallas
  • Santosh KC, The University of Texas at Dallas
  • Kyeongjae Cho, The University of Texas at Dallas
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Abstract
A first principles investigation is performed to study the structural and electrochemical properties of four polymorphs of the Li2FeSiO4 orthosilicate family (Pmn21, Pmnb, P21/n and Pbn21), to predict the effect of the transition metal composition. Our results show that the inclusion of Mn and Ni cations helps to stabilize the layered structures, but the polymorphs with a 3D cation network arrangement (P21/n and Pbn21) still have comparable energetic stability. We also show that the decrease of the cationic repulsion with the extraction of Li (found for these polymorphs during the discharge process) reduces the voltage step between the first and second Li extraction processes. The effect of multiple interactions between Li and the transition metals is examined, and the implications of multicomponent structures to improve the design of battery cathode are also addressed.
Keywords
  • Silicates,
  • Cathode material,
  • Li-ion battery,
  • Density functional theory
Disciplines
Publication Date
January 3, 2014
DOI
10.1016/j.electacta.2013.12.104
Publisher Statement
SJSU users: Use the following link to login and access the article via SJSU databases.
Citation Information
Roberto C. Longo, Ka Xiong, Santosh KC and Kyeongjae Cho. "Crystal structure and multi-component effects in tetrahedral silicate cathode materials for rechargeable Li-ion batteries" Electrochimica Acta Vol. 121 (2014) p. 434 - 442 ISSN: 0013-4686
Available at: http://works.bepress.com/santosh-kc/35/