Xueping Qin

Professional Experience

• Assistant Scientist, Center for Nanoscale Materials, Argonne (2025 - present)
• Postdoctoral Associate, Technical University of Denmark
• Postdoctoral Associate, Hong Kong University of Science and Technology

Education

• PhD, Hong Kong University of Science and Technology

Research Areas of Interest

Xueping’s research focuses on developing molecular- and atomic-scale understanding of electrochemical phenomena at surfaces and solid-liquid interfaces through AI-accelerated first-principles theoretical modeling. She combines density functional theory, ab initio molecular dynamics, and enhanced sampling with machine-learning and AI approaches to investigate interfacial structure, charge transfer, and reaction mechanisms under realistic conditions. Her research interests span a diverse range of topics in catalysis, batteries, energy conversion and storage, and critical materials.

Recent publications

• X.P. Qin*, T. Vegge, H.A. Hansen*, ​“Modulating Activity and Selectivity of CO₂ Electroreductions at Au-Water Interfaces via Engineering Local Cation Condition”, ACS Catal. 2024, 14: 8168-8175.
• X.P. Qin*, A. Bhowmik, T. Vegge, I. Castelli*, ​“Computational Investigation of LiF Formation at Graphite-Electrolyte Interfaces”, ACS Appl. Mater. Interfaces 2024, 16: 29347-29354.
• X.P. Qin*, H.A. Hansen, K. Honkala, M.M. Melander*, ​“Cation-Induced Changes in the Inner- and Outer-Sphere Mechanisms of Electrocatalytic CO₂ Reduction”, Nat. Commun. 2023, 14, 7607.
• X.P. Qin, T. Vegge, H.A. Hansen*, ​“Cation-Coordinated Inner-Sphere CO₂ Electroreduction at Au-Water Interfaces”, J. Am. Chem. Soc. 2023, 145: 1897-1905.
• F. Xiao^#, Q. Wang^#, G.L. Xu^#, X.P. Qin^#, I.H. Hwang, C.-J. Sun, M. Liu, W. Hua, H.-W. Wu, S.Q. Zhu, J.-C. Li, J.-G. Wang, Y.M. Zhu, D.J. Wu, Z.D. Wei, M. Gu*, K. Amine*, M.H. Shao*, ​“Atomically Dispersed Pt and Fe Sites and Pt-Fe Nanoparticles for Durable Proton Exchange Membrane Fuel Cells”, Nat. Catal. 2022, 5: 503-512.
• X.P. Qin, T. Vegge, H.A. Hansen*, ​“CO₂ Activation at Au(110)-Water Interfaces: An Ab Initio Molecular Dynamics Study”, J. Chem. Phys. 2021, 155: 134703.
• S.Q. Zhu^#, X.P. Qin^#, F. Xiao, S.L. Yang, Y. Xu, Z. Tan, J.D. Li, J.W. Yan, Q. Chen, M.S. Chen, M.H. Shao*, ​“The Role of Ruthenium in Improving the Kinetics of Hydrogen Oxidation and Evolution Reactions of Platinum”, Nat. Catal. 2021, 4: 711-718.
• X.P. Qin, S.Q. Zhu, F. Xiao, L.L. Zhang, M.H. Shao*, ​“Active Sites on Heterogeneous Single-Iron-Atom Electrocatalysts in CO₂ Reduction Reaction”, ACS Energy Lett. 2019, 4: 1778-1783.
• X.P. Qin, L.L. Zhang, G.L. Xu, S.Q. Zhu, Q. Wang, M. Gu, X.Y. Zhang, C.J. Sun, P. B. Balbuena, K. Amine, M.H. Shao*, ​“The Role of Ru in Improving the Activity of Pd toward Hydrogen Evolution and Oxidation Reactions in Alkaline Solutions”, ACS Catal. 2019, 9: 9614-9621.
• X.P. Qin, P. B. Balbuena*, M.H. Shao*, ​“First-Principles Study on the Initial Oxidative Decompositions of Ethylene Carbonate on Layered Cathode Surfaces of Lithium Ion Batteries”, J. Phys. Chem. C 2019, 123: 14449-14458.