Rational design of catalysts with earth‐abundant elements

Abstract Catalysis has played a crucial role in energy sustainability, environment control, and chemical production, while the design of high‐performance catalysts is a key scientific question. In nature, biological organisms carry out catalysis with earth‐abundant metals, whereas modern industrial processes rely heavily on precious metals. This points out the necessity of designing state‐of‐the‐art catalysts with earth‐abundant elements to maintain sustainable catalysis. In this review, we will start with the fact that nature uses earth‐abundant metals to feed the planet, followed by a few successful examples of catalyst design for water oxidation. Then, we will systematically introduce the practical methods in computational catalyst design and their applications in the rational modification of EAM catalysts for various reactions. In addition, the roles of high‐throughput computations and artificial intelligence in this framework are summarized and discussed. We will also discuss the potential limitations of the framework and the strategies to overcome these challenges. Finally, we emphasize the importance of the synergistic efforts between theory and experiments in rational catalyst design with earth‐abundant elements. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Materials Science