Concepedia

Lithium-desorption mechanism in LiMn<sub>2</sub>O<sub>4</sub>, Li<sub>1.33</sub>Mn<sub>1.67</sub>O<sub>4</sub>, and Li<sub>1.6</sub>Mn<sub>1.6</sub>O<sub>4</sub> according to precisely controlled acid treatment and density functional theory calculations

Aolei Gao, Xinjuan Hou, Zhenhua Sun, Shaopeng Li, Huiquan Li, Jianbo Zhang

Journal of Materials Chemistry A · 2019 · 67 citations · 41 references

DOI

Concepts

Abstract

Li<sub>8a</sub><sup>+</sup> preferred to be replaced by H<sup>+</sup> than Li<sub>16d</sub><sup>+</sup>, desorbed Li<sup>+</sup> preferred to diffuse out through vacant 8a sites.

References

41

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

, , +16

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

, , +17

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

, , +11

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

Anthony K. Rappé, C. J. Casewit, K. S. Colwell et al. · Journal of the American Chemical Society · 1992 · 10.4K citations

, , +14

Preparation of a new crystal form of manganese dioxide: λ-MnO2

James C. Hunter · Journal of Solid State Chemistry · 1981 · 962 citations

, , +14