First-principles calculations of small-molecule catalytic conversion reactions;
Design and research of energy catalytic materials;
Design of new materials based on high-throughput screening and machine learning methods.
Yuan Liu is a lecturer at Nankai University. She earned her Ph.D. in Engineering from Tianjin University and joined the School of Materials Science and Engineering at Nankai University in 2026. Her research focuses on first-principles calculations of the magnetic and catalytic properties of single-atom materials and related systems. To date, has authored 10 SCI-indexed papers as first or co-first author in internationally renowned journals such as Nature Catalysis, Nature Communications, Journal of the American Chemical Society, Angewandte Chemie International Edition, and ACS Applied Materials & Interfaces.
Work Experience
July 2026 – Present: Lecturer, School of Materials Science and Engineering, Nankai University
Education
September 2022 – June 2026 School of Materials Science and Engineering, Tianjin University Ph.D (Advisor: Professor Yida Deng)
September 2024 – March 2026 Nanyang Technological University, Singapore, School of Materials Science and Engineering, Joint Training Program (Advisor: Academician Zhichuan J. Xu)
September 2019 – June 2022 Tianjin University, School of Science, Master of Science
Awards and Honors
2021: National Master’s Scholarship
2022: Outstanding Master’s Thesis, Tianjin University
2022: Outstanding Graduate, Tianjin University
2025: National Doctoral Scholarship
2026: Outstanding Graduate, Tianjin University
1. Yuan Liu, Xixi Ren, Jiajun Wang, Haozhi Wang,* Zexiang Yin, Yang Wang, Wenjie Huang, Xiaolin Hu, Zhichuan J. Xu,* and Yida Deng*, Spin-State Effect of Tetrahedron-Coordinated Single-Atom Catalysts on CO2 Electroreduction. Journal of the American Chemical Society 2025, 147 (24), 20318-20328.
2. Yuan Liu, Zihan Shen, Zexiang Yin, Heng Zhao, Jiayi Qin, Yang Wang, Yaqiong Su, Haozhi Wang,* Wenbin Hu, Zhichuan J. Xu,* and Yida Deng*, High-Throughput Theoretical Screening of Single-Atom Catalysts for Electrochemical Urea Synthesis. Angewandte Chemie International Edition 2025, e16299.
3. Tianze Wu#, Chencheng Dai#, Yuwei Zhang#, Yuan Liu#, Qian Wu, Kamal Elouarzaki, Fanxu Meng, Xinlong Lin, Mudi Wu, Adrian C. Fisher & Zhichuan J. Xu Ammonia splitting with electrode alternating for durable hydrogen production，Ammonia splitting with electrode alternating for durable hydrogen production. Nature Catalysis 2026, 655-665.
4. Longcheng Zhang#, Yuan Liu#, Ling Li#, Xiaoning Li, Pengfei Song, Ting Chen, Qian Wu, Justin Zhu Yeow Seow, Kai Tang, Shirong Sun, Xiaodong Guo*, and Zhichuan J. Xu*, Arylthiol-modulated silver catalysts with tailored binding affinity for selective nitrate-to-ammonia conversion.Nature Communication 2026, 17, 2553.
5. Yanhui Cao#, Yuan Liu#, Xuerong Zheng,* Jingxia Yang, Haozhi Wang, Jinfeng Zhang, Xiaopeng Han, Yida Deng,* Günther Rupprechter,* and Wenbin Hu, Quantifying Asymmetric Coordination to Correlate with Oxygen Reduction Activity in Fe-Based Single-Atom Catalysts. Angewandte Chemie International Edition 2025, 64 (14), e202423556.
6. Qikai Shen#, Chencheng Dai#, Yuan Liu#, Yuwei Zhang, Pengfei Song, Pinxian Xi, Shibo Xi, Adrian C. Fisher, Kamal Elouarzaki,* and Zhichuan J. Xu*, Atomically Dispersed Zn and Ir Synergistic Modulation of Substrate and Active Sites for High-Performance Ammonia Oxidation. Angewandte Chemie International Edition 2025, e202513465.
7. Yuan Liu, Yuhuan Ye, Yudan Li, Haolin Du, Zexiang Yin, Mianfeng Li, Zhong Huang, Xuerong Zheng, Haozhi Wang*, Yang Wang*, Yida Deng*, Mechanism of CO2 hydrogenation over θ-Fe3C catalyst: First-principles calculations combined with micro-kinetic modeling. Molecular Catalysis 2024, 556.
8. Yuan Liu and Liying Wang*, Effects of Interfacial Termination, Oxidation, and Film Thickness on the Magnetic Anisotropy in Mn2.25Co0.75Ga0.5Sn0.5/MgO Heterostructures. ACS Applied Materials & Interfaces 2021,13 (39), 47293-47301.
9. Yuan Liu, Li Huang, Hongshuang Liu, and Liying Wang*, Theoretical scheme of nonvolatile strain-switchable high/low resistance based on novel strain-tunable magnetic anisotropy in the Mn2.25Co0.75Ga0.5Sn0.5/MgO superlattice. Physical Chemistry Chemical Physics 2022, 24 (13), 7826-7835.
10. Yuan Liu, Li Huang, and Liying Wang*, Large magnetoresistance and spin-polarized photocurrent in Mn2.25Co0.75Ga0.5Sn0.5/MgO/Mn2.25Co0.75Ga0.5Sn0.5 magnetic tunnel junctions.Computational Materials Science 2023, 221.
11. Longcheng Zhang, Yuan Liu, Ling Li, Tianze Wu, Qian Wu, Justin Zhu Yeow Seow, Xiu Lin, Shirong Sun, Leonhard Tannesia, Kai Tang, Dongsheng Shao, Shibo Xi, Xiaodong Guo* and Zhichuan J. Xu*, High-efficiency ammonia electrosynthesis from nitrate on ruthenium-induced trivalent cobalt sites. Energy Environ. Sci. 2025, 18 (11), 5622-5631.
12.Qingfeng Hu, Yuan Liu, Xuerong Zheng, Jinfeng Zhang, Jiajun Wang∗, Xiaopeng Han, Yida Deng∗, Wenbin Hu, How the surface Cu layer affected the activity of Ni foil for alkaline hydrogen evolution. Journal of Materials Science & Technology 2024, 169, 11-18.
13. Rui Jiang,# Fuhua Li,# Yuan Liu, Yumin Da, Tianshu Gao, Zihao Li, Hongbin Yang, Qing Mao,* Yida Deng,* and Bin Liu*, Gradient Built-in Electric Fields in Janus Catalysts Govern Hydrogen Evolution via pH Dependent Mechanisms. ACS Energy Letter 2025, 10, 5900−5907.