Prof. Peijun Hu

Peijun Hu is a Professor at the School of Physical Science and Technology at ShanghaiTech University. He holds a Ph.D. from the University of Cambridge and previously served as a Chair Professor of Physical and Theoretical Chemistry at Queen’s University Belfast. He was elected a Member of the Royal Irish Academy in 2009.

Recognized as a pioneer in applying density functional theory (DFT) to heterogeneous catalysis, Professor Hu has transformed the field by harnessing first-principles calculations to bridge atomic-scale simulations with experimental measurements. His groundbreaking theoretical contributions include calculating the first minimum energy path of an elementary step on catalysts, establishing the active site–valence relationship, and developing the theory of chemical potential kinetics. He has authored over 300 peer-reviewed articles in top journals such as Nature, Nature Catalysis, and J. Am. Chem. Soc., making him one of the most cited scientists in his discipline. A dedicated mentor, he has supervised over 30 PhD students, many of whom are now professors at leading global universities.