Recently, the research team led by Prof. Zhang Qiang from the Institute for Carbon Neutrality and the Department of Chemical Engineering, Tsinghua University made a breakthrough in the field of dual-function catalysis in metal-air batteries. The research team achieved a record catalytic activity of ΔE=0.57 V based on data-driven approaches, providing a new direction for the design and development of water-based metal-air batteries.

Water-based metal-air batteries, represented by zinc-air batteries, are considered highly promising next-generation electrochemical energy storage technologies due to their high theoretical energy density, inherent safety, and low cost advantages. However, the kinetics of oxygen reduction and oxygen evolution reactions on the positive electrode side are highly inert, leading to low energy efficiency, severe side reactions, and short cycle life of the batteries. Developing dual-function catalysts to promote both oxygen reduction and oxygen evolution reactions is a key strategy to drive water-based metal-air batteries towards practical applications. The catalytic voltage difference (ΔE) is commonly used to quantitatively evaluate catalytic activity, and achieving lower ΔE values has been a core task in the field of dual-function catalysis in metal-air batteries over the past 20 years. After 20 years of exploration, the activity of dual-function catalysts reached the performance boundary of ΔE=0.63 V in 2021. However, in the following three years, the catalytic activity has not been further improved, and breaking the dormant activity record is crucial for advancing the practical application of water-based metal-air batteries. In response to this situation, Prof. Zhang Qiang’s research team, based on data-driven rational design of catalytic structures, achieved a breakthrough in dual-function catalytic activity, creating a new activity record of ΔE=0.57 V.

Data-driven “materials genome” empowers record-breaking dual-function catalytic activity

With the rapid development of data analysis and artificial intelligence technology, the scientific research paradigm is shifting from traditional trial-and-error methods to data-driven approaches, providing new opportunities to break through the upper limit of dual-function catalytic activity. Prof. Zhang Qiang’s team systematically established a “materials genome” of dual-function catalysis using big data methods. Based on the statistical distribution of “site-component-performance” of 247 reported dual-function catalysts in the field, they screened and extracted highly active oxygen reduction/oxygen evolution catalytic site combinations and constructed composite dual-function catalysts through rational design. Guided by data-driven approaches, the composite dual-function catalysts achieved a record-breaking high catalytic activity of ΔE=0.57 V. This activity not only surpassed commercial precious metal catalysts but also broke the three-year-old record of dual-function catalytic activity. Electrochemical analysis showed that the components selected through data-driven screening not only provided highly active catalytic sites but also formed a synergistic effect, further enhancing the activity of catalytic sites for oxygen reduction and oxygen evolution reactions.

Building on the breakthrough in dual-function catalytic activity, Prof. Zhang Qiang’s team explored the practical potential of water-based metal-air batteries and designed and developed ampere-hour-level battery devices. These devices can provide ampere-hour-level capacity and achieve stable energy storage in scenarios such as extreme temperature ranges, high areal capacities, and high rates.

The recent work titled “A data-driven bifunctional oxygen electrocatalyst with a record-breaking ∆E=0.57 V for ampere-hour-scale zinc–air batteries” was published in the top international academic journal “Joule.” Prof. Zhang Qiang from Tsinghua University and Associate Researcher Li Boquan from Beijing Institute of Technology are the corresponding authors of the paper. Liu Jianing, a doctoral student from the Department of Chemical Engineering at Tsinghua University, is the first author of the paper. This research was supported by projects such as the National Key R&D Program, the National Natural Science Foundation of China, the Jiangyin-Tsinghua Innovation-Led Action Special Project, and the Ordos-Tsinghua University Carbon Neutrality Collaborative Innovation Special Project.