Computational Guided Approach
Dr. Pengfei Ou is an Assistant Professor in the Department of Chemistry at the National University of Singapore (NUS), a PhD supervisor, and a member of the NUS Artificial Intelligence Institute. He is a recipient of the University’s Presidential Young Professorship. Before joining NUS, he was a research associate at Northwestern University (USA) and conducted postdoctoral research at the University of Toronto (Canada). His research focuses on computational catalysis and artificial intelligence (DFT + AI) to accelerate catalyst discovery and mechanistic understanding of energy-relevant electrochemical reactions.
In low-carbon hydrogen production, his group investigates electrocatalytic oxygen evolution (OER) and related reactions. Guided by DFT and AI, their work delivers mechanistic insights and catalyst design rules to enable efficient and durable catalysts for water electrolysis and other hydrogen production technologies. In hydrogen-derived sustainable fuels and utilisation, they focus on electrocatalytic transformations that couple green electrons and hydrogen with carbon- and nitrogen-containing feedstocks—particularly selective electrosynthesis of value-added molecules via C–X coupling—thereby supporting the development of hydrogen-derived fuels and high-performance fuel-cell/electrolyser systems.
Since establishing his independent research group in 2024, he has published multiple high-impact papers as corresponding author in journals including Nature Synthesis, Nature Communications, Advanced Energy Materials, and WIREs: Computational Molecular Science, among others. He also has extensive experience in industry collaboration, having worked closely with leading companies and government agencies such as TotalEnergies, Fujitsu, BP, and DSO Singapore. To date, he has authored 105 peer-reviewed publications, received over 7,200 citations, and has an h-index of 42. His honours include the NUS Presidential Young Professorship (2024), the Climate Positive Energy “Rising Stars in Sustainable Energy” Postdoctoral Fellowship (2022), and the Chinese Government Award for Outstanding Self-Financed Students Abroad (2021).
Email: pengf.ou@nus.edu.sg
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