Innovative approaches in cathode material selection: high-throughput computational screening for anode-free zinc battery and beyond

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_TM x A y domain, we have pinpointed six highly promising compounds from an initial pool of 1,005 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.