Festschrift in honor of Peijun Hu: Theoretical and Computational Heterogeneous Catalysis

Professor Peijun Hu is a pioneer in theoretical and computational catalysis. His work has advanced the molecular-level understanding of catalytic reaction mechanisms through the integration of first-principles theory, kinetics, and catalyst design. He made seminal contributions to reaction pathway and transition-state calculations on catalytic surfaces, developed the theory of chemical-potential kinetics, and established fundamental concepts linking active-site electronic structure to catalytic activity. His research has provided new insights into a wide range of catalytic processes, from thermal catalysis to electro- and photocatalysis, helping resolve long-standing mechanistic questions and providing a theoretical foundation for the rational design of heterogeneous catalysts.Peijun has consistently published in JCP throughout his career, with 37 JCP publications so far. Many of these have been highly cited; at least 10 have received 100 citations or more. Some of his most highly cited JCP papers from around the turn of the century helped to define the standard DFT paradigm for computational catalysis.