First principles study of Li diffusion in I-Li2NiO2 structure

First principles computations have been used to study Li mobility in the orthorhombic Li2NiO2 structure with the Immm space group (I-Li2NiO2). Understanding Li mobility in I-Li2NiO2 structure other than the conventional layered structure helps extend our understanding of Li transport in different oxide structures. Our results indicate that I-Li2NiO2 is a reasonably good lithium ionic conductor with two-dimensional diffusion when the structure is maintained upon lithiation or delithaion. It is predicted that in the orthorhombic cell the activation barriers along the b axis and diagonal direction between a and b axes are fairly low, ensuring the facile lithium diffusion along those directions, while migration along the a axis is unlikely given the very high activation barrier (similar to 2 eV).
Publisher
AMER PHYSICAL SOC
Issue Date
2009-01
Language
ENG
Keywords

LITHIUM-ION BATTERIES; ELECTROCHEMICAL PROPERTIES; CATHODE MATERIALS; INSERTION MATERIAL; PHASE-STABILITY; METALS

Citation

PHYSICAL REVIEW B, v.79, no.1

ISSN
1098-0121
DOI
10.1103/PhysRevB.79.014305
URI
http://hdl.handle.net/10203/9425
Appears in Collection
MS-Journal Papers(저널논문)
Files in This Item
First principles study of Li diffusion in I-Li2NiO2 structure.pdf(263.19 kB)Download
  • Hit : 553
  • Download : 738
  • Cited 0 times in thomson ci
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡClick to seewebofscience_button
⊙ Cited 36 items in WoSClick to see citing articles inrecords_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0