Jump to main content
Jump to site search


Structural Stability and Stabilization of Li2MoO3

Abstract

Due to its better physical and electrochemical properties, Li2MoO3 was proposed to replace Li2MnO3 for constructing new Li-rich cathode materials. However, the Mo-ion shuttling between the Li layer and the Mo layer upon electrochemical de-lithiation arouses concerns on structural stability of its derived Li-rich materials. In this article, the nudged energy band method under the first-principles calculations was applied to understand the reason for the Mo-ion migration and to sieve substituent elements for Mo from a number of transition metals. Molecular dynamics calculations were performed to simulate the kinetic properties of the pristine and doped Li2MoO3. On the basis of these calculations, antimony (Sb) was proposed as a substituent to enhance the structural stability of Li2MoO3 and improve its rate performance.

Back to tab navigation

Supplementary files

Publication details

The article was received on 28 May 2017, accepted on 16 Jun 2017 and first published on 16 Jun 2017


Article type: Communication
DOI: 10.1039/C7CP03594B
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
  •   Request permissions

    Structural Stability and Stabilization of Li2MoO3

    M. Tian, Y. Gao, R. Xiao, Z. Wang and L. Chen, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP03594B

Search articles by author

Spotlight

Advertisements