Rational Design of Earth‐Abundant Catalysts toward Sustainability
Jinyang Guo, Yousof Haghshenas, Yiran Jiao, Yiran Jiao, Priyank V. Kumar, Boris I. Yakobson, Ajit K. Roy, Yan Jiao, Yan Jiao, Klaus Regenauer‐Lieb, David Nguyen, Zhenhai Xia
Abstract
Abstract Catalysis is crucial for clean energy, green chemistry, and environmental remediation, but traditional methods rely on expensive and scarce precious metals. This review addresses this challenge by highlighting the promise of earth‐abundant catalysts and the recent advancements in their rational design. Innovative strategies such as physics‐inspired descriptors, high‐throughput computational techniques, and artificial intelligence (AI)‐assisted design with machine learning (ML) are explored, moving beyond time‐consuming trial‐and‐error approaches. Additionally, biomimicry, inspired by efficient enzymes in nature, offers valuable insights. This review systematically analyses these design strategies, providing a roadmap for developing high‐performance catalysts from abundant elements. Clean energy applications (water splitting, fuel cells, batteries) and green chemistry (ammonia synthesis, CO 2 reduction) are targeted while delving into the fundamental principles, biomimetic approaches, and current challenges in this field. The way to a more sustainable future is paved by overcoming catalyst scarcity through rational design.