Issue 29, 2022

Effective high-throughput screening of two-dimensional layered materials for potential lithium-ion battery anodes

Abstract

Lithium-ion batteries (LIBs) are considered the promising next-generation advanced energy storage devices. It is very important to quickly screen out ideal anode materials for LIBs with excellent performance. In this work, an effective procedure is designed for the high-throughput screening of the three kinds of LIB anode materials from 131ā€†613 inorganic compounds in the Materials Project database. The high throughput screen procedure was not only reliable but was also easily realized. Three ideal anode materials were obtained by considering remarkable thermodynamic stability, Li capacity larger than 372 mA h gāˆ’1, band gap smaller than 1.0 eV, and two-dimensional constraint. Furthermore, open-circuit voltage, volume expansion ratio, and the diffusion energy barrier were calculated by the DFT-D corrected density functional method. We believe that our high throughput screen procedure can effectively and accurately search for other kinds of anode materials, which can strongly support the theoretical basis for experimental research.

Graphical abstract: Effective high-throughput screening of two-dimensional layered materials for potential lithium-ion battery anodes

Article information

Article type
Paper
Submitted
06 Jun 2022
Accepted
14 Jun 2022
First published
14 Jun 2022

Dalton Trans., 2022,51, 10956-10964

Effective high-throughput screening of two-dimensional layered materials for potential lithium-ion battery anodes

C. Tang, C. Wang, Y. Huang and J. Gong, Dalton Trans., 2022, 51, 10956 DOI: 10.1039/D2DT01769E

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