Featured properties of Li+-based battery anode: Li4Ti5O12

Thi Dieu Hien Nguyen, Hai Duong Pham, Shih Yang Lin, Ming Fa Lin

研究成果: Article

摘要

3D ternary Li4Ti5O12, a Li+-based battery anode, presents an unusual lattice symmetry (triclinic crystal), band structure, charge density, and density of states under first-principles calculations. It is a large direct-gap semiconductor with Edg ∼ 2.98 eV. The atom-dominated valence and conduction bands, the spatial charge distribution and the atom- and orbital-decomposed van Hove singularities are available for delicate identifications of multi-orbital hybridizations in Li-O and Ti-O bonds. The extremely non-uniform chemical environment, which induces very complicated hopping integrals, directly arises from the large bonding fluctuations and the highly anisotropic configurations. Also, the developed theoretical framework is very useful for fully understanding cathodes and electrolytes of oxide compounds.

原文English
頁(從 - 到)14071-14079
頁數9
期刊RSC Advances
10
發行號24
DOIs
出版狀態Published - 2020 四月 7

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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