Jump to main content
Jump to site search

Issue 16, 2021

Fast 3D-lithium-ion diffusion and high electronic conductivity of Li2MnSiO4 surfaces for rechargeable lithium-ion batteries

Author affiliations

Abstract

High theoretical capacity, high thermal stability, the low cost of production, abundance, and environmental friendliness are among the potential attractiveness of Li2MnSiO4 as a positive electrode (cathode) material for rechargeable lithium-ion batteries. However, the experimental results indicated poor electrochemical performance in its bulk phase due to high intrinsic charge transfer resistance and capacity fading during cycling, which limit its large-scale commercial applications. Herein, we explore the surface stability and various lithium-ion diffusion pathways of Li2MnSiO4 surfaces using the density functional theory (DFT) framework. Results revealed that the stability of selected surfaces is in the following order: (210) > (001) > (010) > (100). Moreover, the Wulff-constructed equilibrium shape revealed that the Li2MnSiO4 (001) surface is the most predominant facet, and thus, preferentially exposed to electrochemical activities. The Hubbard-corrected DFT (DFT + U, with U = 3 eV) results indicated that the bulk insulator with a wide band gap (Eg = 3.42 eV) changed into narrow electronic (Eg = 0.6 eV) when it comes to the Li2MnSiO4 (001) surface. Moreover, the nudged elastic band analysis shows that surface diffusion along the (001) channel was found to be unlimited and fast in all three dimensions with more than 12-order-of-magnitude enhancements compared with the bulk system. These findings suggest that the capacity limitation and poor electrochemical performance that arise from limited electronic and ionic conductivity in the bulk system could be remarkably improved on the surfaces of the Li2MnSiO4 cathode material for rechargeable lithium-ion batteries.

Graphical abstract: Fast 3D-lithium-ion diffusion and high electronic conductivity of Li2MnSiO4 surfaces for rechargeable lithium-ion batteries

Article information


Submitted
25 Jan 2021
Accepted
12 Feb 2021
First published
05 Mar 2021

This article is Open Access

RSC Adv., 2021,11, 9721-9730
Article type
Paper

Fast 3D-lithium-ion diffusion and high electronic conductivity of Li2MnSiO4 surfaces for rechargeable lithium-ion batteries

G. S. Gurmesa, N. E. Benti, M. D. Chaka, G. A. Tiruye, Q. Zhang, Y. S. Mekonnen and C. A. Geffe, RSC Adv., 2021, 11, 9721 DOI: 10.1039/D1RA00642H

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.


Social activity

Search articles by author

Spotlight

Advertisements