Yunnan University | China
Dr. Tianwei He is an internationally recognized materials scientist and computational chemist whose research advances the rational discovery and design of next-generation electrocatalysts for sustainable energy and chemical transformations. He is currently an Associate Professor at the School of Materials and Energy, Yunnan University, China, where he leads cutting-edge research at the intersection of density functional theory (DFT), nanocatalysis, and machine learning. His academic training and professional trajectory span leading institutions in China, Australia, Germany, and Macau, reflecting a strong global research footprint. Dr. He obtained his PhD in Computational Materials Science from Queensland University of Technology (QUT), Australia, following earlier degrees in Materials Science and Engineering. He subsequently held postdoctoral and assistant researcher positions at the Fritz Haber Institute of the Max Planck Society (Germany), University of Macau, and Queensland University of Technology, working under renowned scholars including Prof. Karsten Reuter, Prof. Hui Pan, and Prof. Aijun Du. These experiences shaped his expertise in theoretical catalysis, surface science, and reaction mechanism modeling. His research focuses on the computational discovery of novel nanocatalysts for key electrochemical and photocatalytic reactions within the C, N, O, and H cycles, including HER, OER, ORR, nitrogen reduction, CO/CO₂ reduction, and selective hydrogenation. By constructing structure- and composition-sensitive models using DFT, NEB, and molecular dynamics, Dr. He provides atomic-level insights into active sites, scaling relationships, and reaction pathways. In recent years, he has integrated machine learning approaches to accelerate catalyst screening and performance prediction. Dr. He has authored and co-authored an extensive body of high-impact publications in premier journals such as Journal of the American Chemical Society, PNAS, Chem, Advanced Materials, Advanced Energy Materials, Chemical Society Reviews, ACS Catalysis, and Small. With an h-index of 38, over 4,900 citations, and multiple ESI Highly Cited and Hot Papers, his work is widely recognized for its originality and influence in the catalysis community. His studies on single-atom catalysts, heteronuclear dual-atom systems, high-entropy catalysts, and low-dimensional heterostructures have significantly advanced understanding of catalytic stability, selectivity, and efficiency. In addition to research, Dr. He actively contributes to the scientific community as an invited reviewer for leading journals and as a member of early-career editorial boards for Materials Today Energy, Battery Energy, and Journal of Electrochemistry. Through sustained excellence in research, mentorship, and international collaboration, Dr. Tianwei He continues to play a pivotal role in shaping the future of computational catalysis and sustainable energy materials.
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