研究方向

功能材料设计、分子动力学模拟、理论与计算化学

招生专业：材料学、材料物理与化学、无机化学，欢迎报考！ 


主要开展新能源与材料化学相关体系的理论与计算化学方面的研究。使用计算机模拟方法深入理解微观分子间的相互作用，使之与宏观物理化学性质联系起来。应用体系主要为能源材料、电解质体系等，研究兴趣在于界面的物理化学性质、溶剂化效应等。  


个人简历

  • 1988－1992 厦门大学海洋系，学士  

  • 1996－1998 南开大学新能源材料化学研究所，硕士研究生  

  • 1998－2003 Wayne State University(美国)化学系，博士  

  • 2003－2004 University of Utah(美国)化学系以及Henry Erying 理论化学中心，博士后  

  • 2004－2010 南开大学化学学院新能源材料化学研究所，副教授  

  • 2010－2015 南开大学化学学院新能源材料化学研究所，研究员  

  • 2015－至今 南开大学材料科学与工程学院，研究员


代表性成果

以下为部分发表文章


1.  R. Gao, Y.T. Zhang, P. Chen,* T.Y. Yan,* and X.P. Gao, High Entropy Metal Phosphide Activated Fluorinated Carbon as Electroactive Host for Extra High Cathode Capacity in Lithium-Sulfur Batteries, Adv. Funct. Mater., (2025), DOI: 10.1002/adfm.202502090.

2. Y.H. Zhou, S.Y. Wu, X.Z. Ren, H.J. Li, S. Li,* and T.Y. Yan,* Effects of salt fraction on the Na+ transport in salt-in-ionic liquid electrolytes, Chin. Chem. Lett., 2025, 36, 110048.

3.  J. Liu, Y.H. Zhou, T.Y. Yan,* X.P. Gao,* Perspectives of High‐Performance Li–S Battery Electrolytes, Adv. Funct. Mater., 2024, 34(4): 2309625.

4.  X.Z. Ren and T.Y. Yan,* Molecular dynamics simulation on the charge transport properties in a salt-in-ionic liquid electrolyte ,J. Phys. Chem. B, 2023, 127(48): 10434-10446.

5.   J.K. Gu, Y.Z. Jia, X.Z. Ren, S. Li,* T.Y. Yan,*  The effects of C2-methylation of imidazolium-based ionic liquid electrolytes on the lithium-ion transport, J. Mol. Liq., 2023, 369: 120815.

6.   B.H. Zhang, Y.Z. Jia, Y.H. Zhou, S.H. Ye, T.Y. Yan,* X.P. Gao,* The fluctuating standard potential of lithium in organic solvents, Chem. Commun., 2022, 58 (30): 4747-4750.

7.  M.L. Liu, T.Y. Yan,* A Unified Approach to Derive Atomic Partial Charges and Polarizabilities of Ionic Liquids, J. Chem. Theor. Comput., 2022, 18 (7): 4342-4353.

8.  B.H. Zhang, J.F. Wu, J.K. Gu, S. Li, T.Y. Yan,* X.P. Gao,* The fundamental understanding of lithium polysulfides in ether-based electrolyte for lithium–sulfur batteries, ACS Energy Lett., 2021, 6(2): 537-546.

9.  X.M. Xu, S.H. Ye, S. Liu, T.Y. Yan,* Silver Iodide as a Host Material of Sulfur for Li–S Battery, J. Electrochem. Soc., 2021, 168 (6): 060536.

10.   C.Y. Gu, L. Yin, S. Li, B.H. Zhang, X.H. Liu, T.Y. Yan,* Differential capacitance of ionic liquid and mixture with organic solvent, Electrochim. Acta, 2021, 367: 137517.

11.   Y.H. Zeng, A.L. Li, T.Y. Yan,* Hydrogen bond dynamics in the solvation shell on proton transfer in aqueous solution”, J. Phys. Chem. B, 2020, 124(9): 1817-1823.

12.   J.F. Wu, B.H. Zhang, S. Liu, Y.H. Song, S. Ye,* T.Y. Yan,* X.P. Gao, Grafting polysulfides into a functional N-halo compound for high-performance lithium–sulfur battery, Sci. China Mater. , 2020, 63(10): 2002-2012.

13. A.L. Li, T.Y. Yan,* Proton propensity and orientation of imidazolium cation at liquid imidazole–vacuum interface: a molecular dynamics simulation, J. Phys. Chem. B, 2020, 124(19): 4010-4016.

14. Y.Z. Jia, X.Y. Lu, Z. Cao, T.Y. Yan,* From a bulk to nanoconfined water chain: bridge water at the pore of the (6, 6) carbon nanotube, Phys. Chem. Chem. Phys., 2020, 22(44): 25747-25759.

15. H.X. Chen, M.L. Liu, T.Y. Yan,* Molecular multipoles and (hyper) polarizabilities from the Buckingham expansion: revisited, Commun. Theor. Phys., 2020, 72(7): 075503.

16. L. Yin, S. Li, X.H. Liu, T.Y. Yan,* Ionic liquid electrolytes in electric double layer capacitors, Sci. China Mater., 2019, 62 (11): 1537-1555. 

17. Q. Zhang, X.H. Liu, L. Yin, P.H. Chen, Y.L. Wang, and T.Y. Yan,* Electrochemical impedance spectroscopy on the capacitance of ionic liquid-acetonitrile electrolytes, Electrochim. Acta, 2018, 270: 352-362.

18. W.Y. Jin, X.H. Liu, Y.N. Han, S. Li, and T.Y. Yan,* Effects of repulsive interaction on the electric double layer of an imidazolium-based ionic liquid by molecular dynamics simulation, Phys. Chem. Chem. Phys., 2015, 17(4): 2628-2633.

19. R.Q. Zhao, J.N. Zhuang, Z.L. Liang, T.Y. Yan,* and F. Ding,* The formation mechanism of multiple vacancies and amorphous graphene under electron irradiation, Nanoscale, 2015, 7(18): 8315-8320.

20. X.H. Liu, Y.N. Han, and T.Y. Yan,* Temperature Effects on the Capacitance of an Imidazolium-based Ionic Liquid on a Graphite Electrode: A Molecular Dynamics Simulation, ChemPhysChem, 2014, 15(12): 2503-2509.

21. Y.N. Han, S.H. Huang, and T.Y. Yan,* A mean-field theory on the differential capacitance of asymmetric ionic liquid electrolytes, J. Phys.-Condes. Matter, 2014, 26(28): 284103.

22. Z.L. Liang, Z.W. Xu, T.Y. Yan,* and F. Ding,* Atomistic simulation and the mechanism of graphene amorphization under electron irradiation, Nanoscale, 2014, 6(4): 2082-2086.

23. X.J. Si, S. Li, Y.L. Wang, S.H. Ye, and T.Y. Yan,* Effects of Specific Adsorption on the Differential Capacitance of Imidazolium-Based Ionic Liquid Electrolytes, ChemPhysChem, 2012, 13(7): 1671-1676.

24. A.L. Li, T.Y. Yan,* and P.W. Shen, Exploring proton transfer in 1,2,3-triazole-triazolium dimer with ab initio method, J. Power Sources, 2011, 196(3): 905-910.

25. Z. Cao, Y.X. Peng, T.Y. Yan,* S. Li, A.L. Li, and G.A. Voth,* Mechanism of Fast Proton Transport along One Dimensional Water Chains Confined in Carbon Nanotubes, J. Am. Chem. Soc., 2010, 132(33): 11395-11397.