Teams – Theoretical Catalysis Group

Ziyun Wang

Principal investigator

Dr. Ziyun Wang is a computational chemist specializing in theoretical catalysis and machine learning. He conducted his doctoral research in theoretical catalysis at the Queen’s University of Belfast and the University of Manchester under the guidance of Prof. Peijun Hu and Prof. Chris Hardacre. This was followed by postdoctoral research with Prof. Jens Nørskov and Prof. Thomas Bligaard at Stanford University and with Prof. Edward Sargent at the University of Toronto. In 2021, Dr. Wang joined the School of Chemical Sciences at the University of Auckland.

Dr. Wang has published 131 peer-reviewed papers and one book chapter, including 4 in Nature, 11 in Nature Catalysis, 5 in Nature Energy, 1 in Nature Chemistry, 17 in Nature Communications, 15 in the Journal of the American Chemical Society, and 12 in Angewandte Chemie, among others. His research has garnered over 14,000 citations, resulting in an h-index of 50. He was recognized as the Global Highly Cited Researcher (Clarivate Analytics) in 2024. He was also among the Top 2% Scientists Worldwide 2024 list by Stanford University and was ranked #474 globally in the Physical Chemistry subfield.

University of Auckland, New Zealand Jan 2021- Now

University of Toronto, Canada May 2018 – Dec 2020

Stanford University, United States May 2017 – Apr 2018

Queen’s University Belfast and University of Manchester, United Kingdom Oct 2012 – Apr 2017

Selected Publications

W. Fang^†, W. Guo^†, R. Lu^†, et al., T. Yao^*, Z. Wang^* and B. Y. Xia^*, Durable CO₂ conversion in the proton-exchange membrane system, Nature, 2024, 626, 86-91.
J. Zhang^†, C. Zhang^†, M. Wang^†, Y. Mao^†, et al., Z. Wang^* and Y. Lum^*, Isotopic labelling of water reveals the hydrogen transfer route in electrochemical CO₂ reduction, Nature Chemistry, 2025, 10.1038/s41557-024-01721-8.
Z. Xu^†, R. Lu^†, et al., Z. Wang* and Y. Wang*, Electroreduction of CO₂ to methane with triazole molecular catalysts. Nature Energy, 2024, 9, 1397.
P. Papangelakis^†, R. K. Miao^†, R. Lu^†, et al., Z. Wang^*, J. Li^*, E. H. Sargent and D. Sinton^*, Improving the SO₂ tolerance of CO₂ reduction electrocatalysts using a polymer/catalyst/ionomer heterojunction design, Nature Energy, 2024, 9, 1011.
Y. Dai^†, R. Lu^†, C. Zhang^†, et al., J. Lu^*, K. Amine^*, Z. Wang^* and L. Mai^*, Zn²⁺-mediated catalysis for fast-charging aqueous Zn-ion batteries, Nature Catalysis, 2024, 7, 776-784.
Fan^†, J. E. Huang^†, R. K. Miao^†, Y. Mao^†, et al., Z. Wang^*, E. H. Sargent^* and D. Sinton^*, Cationic-group-functionalized electrocatalysts enable stable acidic CO₂ electrolysis, Nature Catalysis, 2023, 6, 763-772.
J. Zhu^†, L. Xia^†, R. Yu^†, et al., L. Mai^* and Z. Wang^*, Ultrahigh Stable Methanol Oxidation Enabled by a High Hydroxyl Concentration on Pt Clusters/MXene Interfaces, JACS, 2022, 144, 15529-15538.