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batteries Review High-Throughput Virtual Screening of Quinones for Aqueous Redox Flow Batteries: Status and Perspectives Abhishek Khetan Citation: Khetan, A. High-Throughput Virtual Screening of Quinones for Aqueous Redox Flow Batteries: Status and Perspectives. Batteries2023,9,24. https://doi.org/ 10.3390/batteries9010024 Academic Editors: Maochun Wu and Haoran Jiang Received: 9 November 2022 Revised: 15 December 2022 Accepted: 22 December 2022 Published: 28 December 2022 Copyright: © 2022 by the author. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/). MODES, The Fuel Science Center, Rheinisch-Westfälische Technische Hochschule Aachen, 52062 Aachen, Germany; askhetan@modes.rwth-aachen.de Abstract: Quinones are one of the most promising and widely investigated classes of redox active materials for organic aqueous redox flow batteries. However, quinone-based flow batteries still lack the necessary performance in terms of metrics, such as specific capacity, power density, and long-term stability, to achieve mass market adoption. These performance metrics are directly related to the physicochemical properties of the quinone molecules, including their equilibrium redox potential, aqueous solubility, and chemical stability. Given the enormous chemical and configurational space of possible quinones and the high tunability of their properties, there has been a recent surge in the use of high-throughput virtual screening (HTVS) for the rational design and discovery of new high-performing molecules. In this review article, HTVS efforts for the computational design and discovery of quinones are reviewed with a special focus on the enumerated space of core quinone motif, the methods and approximations used for the estimation of performance descriptors, and the emergent structure-property relationships. The knowledge and methodological gaps in conventional HTVS efforts are discussed, and strategies for improvement are suggested. Keywords: aqueous redox flow battery; quinone; rational design; data-driven modeling; high- throughput screening; redox active material; organic; physicochemical properties; molecular design 1. Introduction The ever-increasing energy requirements caused by global population growth and economic growth have resulted in high consumption of fossil fuels, environmental damage, and subsequent climate change. Although the costs of renewable solar and wind energy have decreased over the last decade, their intermittent nature remains a significant issue, especially when combined with the fact that energy demand fluctuates both temporally and regionally. This has prompted the development of grid-scale energy storage systems to balance the fluctuating supply of energy and user demands. Due to their scalability and distinctive design, which allows for the decoupling of their power and energy output [1–3], aqueous redox flow batteries (ARFBs) are among the most promising next-generation grid-scale energy storage devices. The chemical energy in ARFBs is provided by redox active materials dissolved in water and stored in external tanks, as shown schematically in Figure 1 below (adapted from ref. [4]), so a continuous circulation of the redox active materials using pumps is necessary to sustain the chemical reaction, similar to a fuel cell. Similar to a battery, the system can be charged and discharged because the related redox reactions are reversible. The development of next-generation ARFBs with high cell voltage, energy density, power density, and long life depends on finding redox active materials (RAMs) with high redox potential, high aqueous solubility, high stability, and rapid redox kinetics [1–3]. Satisfying these fundamental material requirements will form the foundation on which further cell- and pack-level optimization can be performed to bring ARFBs from the lab to the market. While vanadium ARFBs have taken the lead in commercialization among available technologies, they are still prohibitively expensive [1] and suffer from Batteries 2023, 9, 24. https://doi.org/10.3390/batteries9010024 https://www.mdpi.com/journal/batteriesPDF Image | Quinones for Aqueous Redox Flow Batteries
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