Issue 6, 2023

Virtual screening of organic quinones as cathode materials for sodium-ion batteries

Abstract

High-throughput virtual screening (HTVS) has been increasingly applied as an effective approach to find candidate materials for energy applications. We performed a HTVS study, which is powered by: (i) automated virtual screening library generation, (ii) automated search on a readily purchasable chemical space of quinone-based compounds, and (iii) computed physicochemical descriptors for the prediction of key battery-related features of compounds, including the reduction potential, gravimetric energy density, gravimetric charge capacity, and molecular stability. From the initial virtual library of approximately 450k molecules, a total of 326 compounds have been identified as commercially available. Among them, 289 of the molecules are predicted to be stable for the sodiation reactions that take place at the sodium-ion battery cathodes. To study the behaviour of molecules over time at room temperature, we performed molecular dynamics simulations on a group of sodiated product molecules, which was narrowed down to 21 quinones after scrutinizing the key battery performance indicators. As a result, 17 compounds are suggested for validation as candidate cathode materials in sodium-ion batteries.

Graphical abstract: Virtual screening of organic quinones as cathode materials for sodium-ion batteries

Supplementary files

Article information

Article type
Paper
Submitted
16 10 2022
Accepted
16 4 2023
First published
17 4 2023
This article is Open Access
Creative Commons BY license

Energy Adv., 2023,2, 820-828

Virtual screening of organic quinones as cathode materials for sodium-ion batteries

X. Zhou, R. A. J. Janssen and S. Er, Energy Adv., 2023, 2, 820 DOI: 10.1039/D2YA00282E

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