Theoretical computations with artificial intelligence and experimental validation to explore the activation mechanisms of inert small molecules (CO2, CH4) via electrocatalytic/photocatalytic way, as well as the construction of selective catalytic systems
Education
September 2023 – June 2026, Fudan University, Advanced Materials Laboratory, PhD, Advisor: Professor Gengfeng Zheng;
September 2020 – June 2023, Nankai University, School of Materials Science and Engineering, Master, Advisor: Professor Zhen Zhou;
September 2016 – June 2020, Shaanxi Normal University, School of Materials Science and Engineering, Bachelor, Advisor: Professor Yu Chen
Work Experience
July 2026 – Present, Nankai University, School of Materials Science and Engineering, Lecturer
1. Yuanyuan Xue, Gengfeng Zheng*, Efficient electroreduction of CO2 to C3+ chemicals by formaldehyde condensation mechanism, Joule, 2025, 9(8), 102094.
2. Yuanyuan Xue, Lijuan Zhang*, Gengfeng Zheng*, Recent advances in CO(2) electroreduction driven by artificial intelligence and machine learning, Adv. Energy Mater., 2025, 15(43), 03560.
3. Mengqiu Xu#, Yuanyuan Xue#, Zhengzheng Liu, Ximeng Lv, Qing Han*, Gengfeng Zheng*, Efficient urea electrosynthesis on a Cu3 molecular catalyst with dynamically adaptive inter-copper spacings, J. Am. Chem. Soc., 2025, 147(45), 41956–41964.
4. Shuya Hao#, Yuanyuan Xue#, Chen Peng, Yuying Mi, Yaqin Yan, Maoyin Wang, Qing Han, Gengfeng Zheng*, Photocatalytic CH4-to-ethanol conversion on asymmetric multi-shelled interfaces, J. Am. Chem. Soc., 2024, 146(37), 25870–25877.
5. Yuanyuan Xue#, Mengqiu Xu#, Lijuan Zhang*, Gengfeng Zheng*, Unlock the C−N coupling selectivity toward formamide over urea by switching the hydrogenation site, ACS Catal., 2026, 16(7), 6927–6935.
6. Yuanyuan Xue, Ximeng Lv, Chao Yang, Lu Song, Lijuan Zhang*, Gengfeng Zheng*, Promoting electrocatalytic CO2 reduction to n-propanol over ethanol at Cu step sites, Chem. Sci., 2025, 16(30), 13944–13950.
7. Yuanyuan Xue, Letian Chen, Lijuan Zhang, Gengfeng Zheng*, Xu Zhang*, Zhen Zhou*, Activity and stability origin of core-shell catalysts: Unignorable atomic diffusion behavior, Chem. Sci., 2025, 16(7), 3323–3328.
8. Yuanyuan Xue, Lijuan Zhang*, Min Kuang*, Gengfeng Zheng*, Tuning the CO2 and CO electroreduction by rate-determining and selectivity-determining steps, ACS Appl. Mater. Interfaces, 2025, 17(8), 11375–11388.
9. Yibo Guo#, Yuanyuan Xue#, Zhen Zhou*, Revolutionizing Zn-Air batteries with chainmail catalysts: Ultrathin carbon-encapsulated FeNi alloys on N-doped graphene for enhanced oxygen electrocatalysis, Chinese J. Catal., 2024, 58, 206–215.
10. Yuying Mi, Yuanyuan Xue, Yaqin Yan, Shuya Hao, Cejun Hu, Lijuan Zhang*, Gengfeng Zheng*, Promoting intermediate stabilization and coupling for dimethyl carbonate electrosynthesis, Small, 2025, 21(19), 2501780.
11. Liyao Li, Ximeng Lv, Yuanyuan Xue, Huibo Shao*, Gengfeng Zheng*, Qing Han*, Custom-design of strong electron/proton extractor on COFs for efficient photocatalytic H2O2 production, Angew. Chem. Int. Ed., 2024, 63(15), 202320218.
12. Lu Song, Chao Yang, Huining Wang, Yuanyuan Xue, Ximeng Lv, Cejun Hu, Lijuan Zhang, Gengfeng Zheng*, Discovering descriptors for CO2-to-methanol electrosynthesis on Cu-based alloy catalysts by machine learning, Adv. Sustain. Syst., 2025, 9(12), 01190.