主要研究方向是AI辅助新能源材料研究。该方向聚焦于钙钛矿太阳能电池、锂电池及固态电池等关键能源体系。

通过人工智能与材料科学的深度融合，旨在加速下一代高效、稳定、可持续的新能源材料的发现与应用。

  这些研究领域不仅充满挑战与机遇，更是连接科学探索与社会进步的桥梁。我期待着与有志于此的学生们携手并进，共同开创科技新纪元。

    我们的研究工作属于交叉学科领域，涉及物理，化学，材料学，生物学，计算机等多个学科，所以期待各个不同专业背景的成员的加入，特别是物理专业、物理化学专业，材料物理专业，化学专业。

招生专业

一级学科：材料科学与工程

 

专业名称和代码 材料学 080502
研究方向 计算材料物理，机器学习在材料研究中的应用，钙钛矿太阳能电池

 

专业名称和代码 材料与化工  085600

研究方向 计算材料物理，机器学习在材料研究中的应用，钙钛矿太阳能电池

 

专业名称和代码  材料物理与化学  080501

研究方向  计算材料物理，机器学习在材料研究中的应用，钙钛矿太阳能电池

 

080502-材料学
080501-材料物理与化学

计算材料物理
机器学习在材料中的应用
钙钛矿太阳能电池的研究

2016-12--中国科学院大学   教授
2005-06--2016-11   中国科学院大学   副教授
2003-05--2005-05   瑞典乌普萨拉大学   博士后
2000-12--2003-04   中国科学院化学研究所   博士后
1997-09--2000-12   四川大学   博士学位
1994-09--1997-07   四川大学   硕士学位
1990-09--1994-07   四川大学   学士学位

博士学位

高分子物理
材料热力学和动力学
材料中的热力学和动力学
高分子物理（二）
高分子物理中的几个重要问题
计算材料学（一）
文献阅读课
分子模拟
高分子物理讨论课
近现代聚合物分析方法
高分子物理学原理A
高分子物理学原理
有机物光谱解析

已指导学生

刘博  硕士研究生  070304-物理化学（含：化学物理）  

杨玉玲  硕士研究生  080502-材料学  

杜怀亮  硕士研究生  070305-高分子化学与物理  

石彦超  硕士研究生  070322-生物无机化学  

葛振朋  硕士研究生  070304-物理化学  

胡本锋  硕士研究生  085204-材料工程  

张驰  硕士研究生  085204-材料工程  

张冬冬  硕士研究生  070304-物理化学  

黄须啟  硕士研究生  085204-材料工程  

张玉杰  硕士研究生  085204-材料工程  

张程澄  硕士研究生  085204-材料工程  

吴汶泽  硕士研究生  085204-材料工程  

孙丰垒  硕士研究生  070304-物理化学  

王梓臣  博士研究生  080502-材料学  

王涛  硕士研究生  080502-材料学  

胡堃  硕士研究生  085600-材料与化工  

吴汶泽  博士研究生  080502-材料学  

现指导学生

焦博新  博士研究生  080502-材料学  

施振宇  硕士研究生  085600-材料与化工  

张盟  博士研究生  080502-材料学  

葛开园  硕士研究生  080502-材料学  

2016至今,中国科学院大学, 教授

2005-2016,中国科学院大学, 副教授

2003-2005,瑞典乌普萨拉大学, 博士后

2000-2003,中国科学院化学研究所, 博士后

2016-12~现在, 中国科学院大学, 教授
2005-06~2016-11,中国科学院大学, 副教授
2003-05~2005-05,瑞典乌普萨拉大学, 博士后
2000-12~2003-04,中国科学院化学研究所, 博士后

代表性论文：

Boxin Jiao, Minghao Li, Liguo Tan, Ningyu Ren, Yiran Ye, Ruihua Li, Liming Ding,  Xiaoyi Li, Chenyi Yi, Multi-Site Synergistic Regulation Towards Highly Efficient and Stable Perovskite Solar Cells, Angew. Chem. Int. Ed. e3450174, 2026

Jiao B X, Zhang M, Shi Z Y, Liu F Z, Li X Y. Multifunctional additive combining crystallization optimization and defect passivation for highly efficient and stable perovskite solar cell [J]. Nano Energy, 2026, 151: 111863.

Yingying Ren, Wenze Wu, Yuxuan Lu, Jiwei Li, Yang Liu, Haiqiang Jin,* Xiaoyi Li,* Xiaozhong Qu,* and Zhenzhong Yang*, Fluorescence Visualization of Strain by Tetraphenylethylene/Ruthenium Complex Three-Dimensional Covalent Organic Framework Assemblies, J. Am. Chem. Soc. 147, 20033−20044, 2025.

Rongzheng Li, Lu Liu, Yu Liu, Yucheng Jiang, Jiazhu Guan, Lin Chen, Yong Cao, Yajuan Zhou, Qinghui Zeng, Zhenfeng Li, Honghao Wang, Xiaoyi Li,* Wei Liu,* and Liaoyun Zhang*, Hydrogen-Bonded Organic Frameworks (HOFs) Composite Polymer Electrolyte Enables the Stable Long-Term Cycling of Lithium Metal Batteries with High-Voltage Cathode, Small, 2502401, 2025.

Yuchen Jiang, Lu Liu, Yu Liu, Jiazhu Guan, Honghao Wang, Meng Zhang, Lin Chen, Yong Cao, Rongzheng Li, Yajuan Zhou, Qinghui Zeng, Zhenfeng Li, Wenping Liu, Xiaoyi Li,* and Liaoyun Zhang*, A Novel Orientation Aliphatic Ketone-Based Liquid Crystal Polymer Electrolyte for High-Voltage Solid-State Lithium Metal Batteries, Advanced Functional Materials, 2502613, 2025.

Boxin Jiao, Yiran Ye, Liguo Tan, Yue liu, Ningyu Ren, Minghao Li, Junjie Zhou, Hang Li,Yu Chen,* Xiaoyi Li,* and Chenyi Yi*, Realizing Stable Perovskite Solar Cells with EfficiencyExceeding 25.6% Through Crystallization Kinetics and Spatial Orientation Regulation, Advanced Materials, 2313673, 2024.

Zhenfeng Li, Meng Zhang, Yu Liu, Yong Cao, Qinghui Zeng, Qianjiang Mao, Zhihua Lu, Yuchen Jiang, Anqi Chen, Jiazhu Guan, Honghao Wang, Lin Chen, Rongzheng Li, Yajuan Zhou, Jiancheng Wang,* Xiangfeng Liu,* Xiaoyi Li,* and Liaoyun Zhang*, Synergism of Covalent Linkage and Bimetallic Atom Catalysis Enables High-Performance Cathodes for Li–S Batteries Under High Sulfur Loading and Low-Temperature Conditions. Advanced Functional Materials, 2412579, 2025.

Boxin Jiao, Zhigang che, Ziwei Quan, Wenze Wu, Kun Hu, Xiaoyi Li, Fengzhen Liu, Highly efficient and stable perovskite solar cells: Competitive crystallization strategy and synergistic passivation, Small, 2302630,2023.

 Zichen Wang, Xiaoyi Li, Fenglei Sun, Wenze Wu, Rui Huang, Making the second generation of molecular motors operate unidirectionally in response to electricity, Materials Today Chemistry, 26, 101111, 2022.   

Wenze Wu, Zichen Wang , Dongdong Zhang, Chengcheng Zhang, Yujie Zhang, Benfeng Hu, Zhenpeng Ge, Chi Zhang, Bing Miao, Xiaoyi Li. The study on the electron transfer between cytochrome c and single-walled carbon nanotube – The calculations of the reorganization free energy, the coupling matrix element and the rate constant. Computational and Theoretical Chemistry, 1238, 114675, 2024.

 Zichen Wang, Xiaoyi Li, Wenze Wu, Tao Wang, Manipulating the rotation modes by electricity and light based on the second generation molecular motor, Applied Physics A, 128, 734, 2022. 

Wenze Wu, Zichen Wang, Boxin Jiao, Chengcheng Zhang, Yujie Zhang, Xuqi Huang, Chi Zhang, Xiaoyi Li, The potential impact of the graphene oxide on the cytochrome c − from the insight of electron transfer theory, Chemical Physics, 586, 112395, 2024.     

Zhang C., Li X. Y.*, Wang Z. C., Huang X. Q., Ge Z. P., and Hu B. F., Influence of structured water layers on protein adsorption process: A case study of cytochrome c and carbon nanotube interactions and its implications., J. Phys. Chem. B, 124(4), 684-694, 2020.

Shi Y. C., Li X. Y.*, Biomedical Applications and Adverse Health Effects of Nanomaterials, J. Nanosci. Nanotech., 12 (11), 8231-8240, 2012.

Li X. Y., Shi Y. C., Yang Y. L., Du H. L., Zhou R. H., Zhao Y. L., How does water-nanotube interaction influence water flow through the nanochannel, J. Chem. Phys., 136, 175101, 2012.

10. Li X. Y.*, Shi Y. C., Miao B., Zhao Y. L., Effects of embedded carbon nanotube on properties of biomembrane, J. Phys. Chem. B., 116, 5391-5397, 2012.

Du H. L., Li J. Y., Zhang J., Su G., Li X. Y.*, Zhao Y. L., Separation of hydrogen and nitrogen gases with porous graphene membrane, J. Phys. Chem. C, 115(47), 23261-23266, 2011.

Yang Y. L., Li X. Y*., Jiang J. L., Du H. L., Zhao L. N., Zhao Y. L. Control Performance and Biomembrane Disturbance of Carbon Nanotube Artificial Water Channels by Nitrogen-Doping, ACS Nano, 4 (10), 5755-5762 (2010).

Liu B., Li X. Y*., Li B. L., Xu B. Q. and Zhao Y. L., Carbon nanotube based artificial water channel protein: Membrane perturbation and water transportation. Nano Lett., 9(4), 1386-1394 (2009)

Li X. Y. and L. A. Eriksson, Photoreaction of skin-sensitizing trimethyl psoralens with lipid membrane model, Photochem. Photobiol. 81, 1153-1160 (2005).

Li X. Y. and L. A. Eriksson, Influence of C5-Methylation of Cytosine on the Formation of Cyclobutane Pyrimidine Dimers, Chem. Phys. Lett. 401, 99-103 (2005).

 Li X. Y. and Zhao D. L., Statistical Thermodynamics of Polymer solutions, J. Chem. Phys. 119, 3996-4004 (2003)

 Li X. Y. and Zhao D. L., Statistical Thermodynamics of Lattice Polymer Fluid, J. Chem. Phys. 117, 6803-6809 (2002)

论著：

R. C. Guedes, X. Y. Li, D. dos Santos and L. A. Eriksson, “Theoretical studies of photodynamic drugs and phototoxic reactions”in Modelling Structure and Reactivity in Biological Systems; K. J. Naidoo, (Eds.) Royal Society of Chemistry, 2006, 304, 119-131.

软物质科学精要，钱志勇，郑静，李晓毅，严玉蓉等译，吴大诚，李瑞霞较，化学工业出版社，ISBN 978-7-122-44688-6