ORIGINAL RESEARCH article
Front. Batter. Electrochem.
Sec. Battery Materials Research
This article is part of the Research TopicReviews in Batteries and Electrochemistry Volume IIView all 5 articles
Innovative Approaches in Cathode Material Selection: High-Throughput Computational Screening for Anode-Free Zinc Battery and Beyond
Provisionally accepted
- Chung-Ang University, Seoul, Republic of Korea
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Aqueous zinc-based batteries (AZBs) stand at the forefront of aqueous energy storage technologies, boasting high degree of energy density and economics. Although the advantages of Zinc electrochemical potential and theoretical capacity, challenges such as dendrite growth and cycling inefficiencies persist because of the use of excess zinc in thick metal anodes. An emerging solution lies in anode-free zinc batteries (AFZB), which leverage Zn-rich cathode materials, eliminating the need for a zinc metal anode. This approach optimizes weight reduction to elevate performance and achieve superior energy density. However, it mandates a cathode equipped with a substantial Zinc ratio, robust structure, and favorable diffusion kinetics. Employing a high-throughput computational screening technique tailored for zinc-rich cathodes within the Zn_TMxAy domain, we have pinpointed six highly promising compounds from an initial pool of 1005 structures. This breakthrough signifies substantial progress in the next-generation energy storage systems, particularly within the domain of anode-free zinc batteries, poised to catalyze a profound paradigm shift in battery technology.
Keywords: Anode-Free Zinc Battery, Zinc-rich cathode materials, High-throughputcomputational screening, Thermo-Electrochemical Stability, Aqueous stability, Zn-iondiffusion kinetics
Received: 12 Oct 2025; Accepted: 24 Nov 2025.
Copyright: © 2025 Tham, Park, Chang, Moon and Moon. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Janghyuk Moon
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