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 Queen’s University 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 175 peer-reviewed papers and one book chapter, including corresponding-author papers in Nature, Science, Nature Catalysis, Nature Energy, Nature Chemistry, Nature Synthesis, Nature Communications, Journal of the American Chemical Society, Angewandte Chemie, Advanced Materials, and other leading journals. His work has received more than 19,000 citations, with an h-index of 59. He has been recognised as a Global Highly Cited Researcher (Clarivate Analytics) since 2024 and was listed among the World’s Top 2% Scientists by Stanford University.

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.
K. Yue^†, R. Lu^†, M. Gao^†, et al., J. Zhang^*, Z. Wang^*, F. Huang^*, B. Y. Xia^* and Y. Yan^*, Polyoxometalated metal-organic framework superstructure for stable water oxidation, Science, 2025, 388, 430-436.
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, 147, 6914-6924.
Yang^†, X. Wang^†, J. Zhang^†, et al., Z. Wang^* and Y. Lum^*, Ethylene electrosynthesis at low voltages enabled by dopant-induced modulation of the rate-determining step, Nature Synthesis, 2025, 4, 1396–1407.
P. Li^†, Y. Mao^†, et al., Z. Wang* and T. Ma*, Tandem amine scrubbing and CO₂ electrolysis via direct piperazine carbamate reduction, Nature Energy, 2025, 10, 1262–1273.
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.
Zhang^†, X. Ge^†, et al., Y. C. Li* and Z. Wang*, Graph Neural Network Driven Exploration of Non-Precious Metal Catalysts for Air-to-Ammonia Conversion, Advanced Materials, 2025, e09915.
C. Zhang^†, J. Zhang^†, Z. Jiao, Y. Lum*, Z.* Wang*, Tuning Eley-Rideal Mechanism in Electrochemical Acetylene Semi-hydrogenation, Angewandte Chemie, 2025, e202512218.
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, Journal of the American Chemical Society, 2022, 144, 15529-15538.