LI Xiaoyan

LI Xiaoyan

Assistant Professor

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Research

ORCID:0009-0003-2325-7538
Google Scholar:https://scholar.google.com/citationshl=en&authuser=1&user=FEr9MEIAAAAJ

 

Recognition and Achievements

• Excellent Academic Report Award, Chinese Chemical Society, 2021
• National Scholarship for Doctoral Graduate, Chinese Minister of Education, 2021
• ZhuLiYueHua Scholarship for Excellent Doctoral Graduate, Chinese Academy of Sciences, 2021

 

Research Interests

• Multi-scale simulation framework development for the kinetics of solid-liquid or solid-gas interfacial reactions in energy conversion and storage, using Monte Carlo, Molecular dynamics, Coarse-grained model, Machine Learning potential.
• Dynamic mechanism study for the Real-time changes of structure and performance of nanomaterials in reaction considering the external environment conditions including such as pressure, temperature, applied potential, pH, and others.
• AI-driven nanomaterials design and optimization: Combine AI-generated models with physics-driven simulations to explore potential new material structures, optimize the performance of nanomaterials, and use AI for reverse design and multi-objective optimization to accelerate the catalyst screening process.

 

Representative Publications  

• Li, X.-Y.; Ou, P.; Duan, X.; Meng, J.; Zhu, B.; Gao, Y., Dynamic Active Sites In Situ Formed in Metal Nanoparticle Reshaping under Reaction Conditions. JACS Au 2024, 4, 1892-1900.
• Li, X.-Y.; Duan, M.; Ou, P. High-Throughput Screening of Single-Atom Catalysts Confined in Monolayer Black Phosphorus for Efficient Nitrogen Reduction Reaction. Nano Res. 2024, 17, 2360−2367.
• Yuan, W.; Zhu, B.; Li, X.-Y.; Hansen, T.W.; Ou, Y.; Fang, K.; Yang, H.S.; Zhang, Z.; Wagner, J.B.; Gao, Y.; Wang, Y., Visualizing H₂O molecules reacting at TiO₂ active sites with transmission electron microscopy. Science 2020, 367, 428-430.
• Lee, M.G.; Li, X.-Y.; Ozden, A.; Wicks, J.; Ou, P.; Li, Y.; Dorakhan, R.; Lee, J.; Park, H.K.; Yang, J. W.; Chen, B.; Abed, J.; Reis, R.; Lee, G.; Huang J.E.; Peng, T.; Chin, Y.-H.; Sinton, D.; Sargent, E.H., Selective synthesis of butane from carbon monoxide using cascade electrolysis and thermocatalysis at ambient conditions. Nat. Catal. 2023, 6, 310-318.
• Chen, Y.; Wang, X.; Li, X.-Y.; Miao, R.K., Dong, J.; Zhao, Z.; Liu, C.; Huang, J.E., Wu, J.; Chu, S.; Ni, W.; Guo, Z.; Xu, Y.; Ou, P.; Xu, B.; Hou, Y.; Sinton, D.; Sargent, E.H., Electrified synthesis of n-propanol using a dilute alloy catalyst. Nat. Catal. 2025, 8, 239-247.
• Chen, Y.; Li, X.-Y.; Chen, Z.; Ozden, A.; Huang, J.E.; Ou, P.; Dong, J.; Zhang, J.; Tian, C.; Lee, B.-H.; Wang, X.; Liu, S.; Qu, Q.; Wang, S.; Xu, Y.; Miao, R.K.; Zhao, Y.; Liu, Y.; Qiu, C.; Abed, J.; Liu, H.; Shin, H.; Wang, D.; Li, Y.; Sinton, D.; Sargent, E.H., Efficient multicarbon formation in acidic CO₂reduction via tandem electrocatalysis. Nat. Nanotechnol. 2024, 19, 311-318.