Research Interests:
Soft Matter and Nanomaterial Simulations; Computational Materials Chemistry; Molecular Modeling and Simulations
Research Experience and Accomplishments:
Pioneered in materials simulations at an experimental group, proposed the soft matter generation-based model;investigatedstacking-packing-coilup mechanism;studiedporesize ofmicroporousmaterials, with applications in catalysis, gas storage, andsuper lightmaterials. Pioneered in initiating the new research direction of direct dynamics in cycloadditions; proposed the timing model of bond formation for the first time, filling the gap in organic sreaction mechanisms. Proposed cluster models for inorganic-metal materials; studied gas-surface interactions, reaching good consistency with slab simulations. Published in top journals such as J. Am. Chem. Soc., Angew.Chem. Int. Ed. and PNAS, invited to contribute to book chapter published by John Wiley & Sons.
Selected Awards：
2009 American Chemical Society Chemical Computing Group Research Excellence Award
2009 Chinese-American Engineers and Scientists Association of Southern California Scholarship
Selected Publication:
34. Haoyu Wang, Oleg V. Prezhdo*, Lai Xu* J. Am. Chem. Soc. 2026, 148, 18, 19320–19330.
33. Xingxing Wen, Oleg V. Prezhdo*, Lai Xu* J. Am. Chem. Soc. 2025, DOI: 10.1021/jacs.5c02696
32. Xin Cao#, Dewei Zhang#, Yongqi Gao#, Oleg V. Prezhdo*, Lai Xu* J. Am. Chem. Soc. 2024, DOI:10.1021/jacs.3c12017
31. Dewei Zhang, Oleg V. Prezhdo*, Lai Xu* J. Am. Chem. Soc. 2023, DOI: 10.1021/jacs.3c01561
30. Siyu Chen, Yongqi Gao, Wugang Wang, Oleg V. Prezhdo*, Lai Xu* ACS Nano 2023, 17, 1522
29. Y. Feng, Weiwei Xu, B. Huang, Q. Shao, Lai Xu*, S. Yang, Xiaoqing Huang* On-demand, Ultraselective Hydrogenation System Enabled by Precisely Modulated Pd-Cd Nanocubes J. Am.Chem. Soc. 2019 DOI: 10.1021/jacs.9b10816
28. L. Xiong, X. Zhang, H. Yuan, J. Wang et al., Zhao Deng*, Jun Zhong*, Lai Xu*, Yang Peng* Angew. Chem. Int. Ed. 2020, DOI:10.1002/anie.202012631
27. Y. Gu, Yuxiang Min, Li Li, et al. Jun Zhong*, Lai Xu*, Zhao Deng* Chem.Mater. 2021,33,4135.
26. W. Zhu, Siyu Chen, et al. Lai Xu*, Zhenghui Kang*, Mingwang Shao* Chemical Engineering Journal 2021, 420, 129690.
25. Yuxiang Min, Hao Yuan, Wugang Wang, Lai Xu* J. Phys. Chem. Lett. 2021,12, 2742.
24. Hao Yuan, Yuxiang Min, Lai Xu* J.Phys.Chem.Lett. 2021,12, 822.
23. Lei Ge, Weiwei Xu, Chongyang Chen, Chao Tang, Lai Xu*, Zhongfang Chen* J. Phys. Chem. Lett. 2020, 11, 5241.
22. Li Li, Lai Xu* Chem. Commun. 2020, DOI: 10.1039/D0CC03723K.
21. Z. Xie, Wugang Wang, D. Ding, Yu Zou*, Yi Cui, Lai Xu*, Jiang Jiang* J.Mater. Chem. A. 2020, 8, 12169.
20. Shiqian Chen, Hao Yuan, Sergey I. Morozov, Lei Ge, Li Li, Lai Xu*, and William A. Goddard III*. J. Phys. Chem. Lett. 2020, 11, 2541-2549
19. Lei Ge, Hao Yuan, Yuxiang Min, Li Li, Shiqian Chen, Lai Xu*, William A. Goddard III* J. Phys.Chem. Lett. 2020, 11, 869-876.
18. W. Zhu, Hao Yuan, Fan Liao*, Y. Shen, H. Shi, Y. Shi, Lai Xu*, M. Ma, Mingwang Shao* Chemical Engineering Journal, 2020, 389, 124240.
17. Y. Zhu, Shiqian Chen, Q. Xue, F. Li*, H. Yao, Lai Xu*, Yu Chen* Hierarchical porous Rh nanosheets for methanol oxidation reaction Applied Catalysis B: Environmental 2019, 264, 118520
16. Y. Xu, T. Li, Weiwei Xu, C. Li, S. E., L. Wang, X. Long, Y. Bai, Lai Xu*, Yagang Yao* Scalable production of high-quality boron nitride nanosheets viaarecycablesalt-templating method Green Chemistry 2019, 21, 6746
15. Chao Tang, Yuxiang Min, Chongyang Chen, Weiwei Xu, Lai Xu*, Potential Applications of Heterostructures of TMDs with MXenes in Sodium-Ion and Na-O2 Batteries Nano Lett., 2019, DOI:10.1021/acs.nanolett.9b02115
14. Chao Tang, Chongyang Chen, Weiwei Xu, Lai Xu*, Design of Doped Cesium Lead Halide Perovskite as Photo-Catalytic CO2 Reduction Catalyst J.Mater. Chem. A, 2019, DOI: 10.1039/C9TA00550A
13. H. Sun, Yuxiang Min, W. Yang, Y. Lian, L. Lin, K. Feng, Zhao Deng*, M. Chen, J. Zhong, Lai Xu*,Yang Peng* Morphological and Electronic Tuning of Ni2P through Iron Doping toward Highly Efficient Water Splitting ACS Catalysis 2019, 9, 8882.
12. L. Liu, Lei Ge, Y. Sun, B. Jiang, Y. Cheng, Lai Xu*, F. Liao, Zhenhui Kang*,MingwangShao* Quasi-layer Co2P-polarized Cu3P nanocomposites with enhanced intrinsic interfacial charge transfer for efficient overall water splitting Nanoscale 2019 DOI: 10.1039/C9NR00720B
11. W. Shen, Lei Ge, Y. Sun, F. Liao, Lai Xu*, Q. Dang, Zhenhui Kang*, Mingwang Shao* Rhodium Nanoparticles/F-Doped Graphene Composites as Multifunctional Electrocatalyst Superior to Pt/C for Hydrogen Evolution and Formic Acid Oxidation Reaction ACS Appl.Mater. Interfaces 2018 DOI: 10.1021/acsami.8b09297
10. Junbo Zhang, Weiwei Xu, Lai Xu*, Qi Shao, Xiaoqing Huang* Concavity Tuning of Intermetallic Pd-Pb Nanocubes forSelectiveSemihydrogenatinCatalysisChem.Mater. 2018 DOI: 10.1021/acs.chemmater.8b02337
9. Chongyang Chen, Chao Tang, Weiwei Xu, Youyong Li, Lai Xu*, Design of Iron Atom Modified Thiophene-Linked Metalloporphyrin 2D Conjugated Microporous Polymer as CO2 Reduction Photocatalyst Phys. Chem. Chem. Phys. 2018 DOI:10.1039/C8CP00974K
8. Qichong Zhang, Weiwei Xu, Juan Sun, Zhenghui Pan, Jingxin Zhao, Xiaona Wang, Jun Zhang, Ping Man, Jiabin Guo, Zhenyu Zhou, Bing He, Zengxing Zhang, Qingwen Li, Yuegang Zhang, Lai Xu*, and Yagang Yao*,Constructing Ultrahigh-Capacity Zinc−Nickel−Cobalt Oxide@Ni(OH)2 Core−Shell Nanowire Arrays for High-Performance Coaxial Fiber Shaped Asymmetric Supercapacitors Nano Lett. 2017 DOI: 10.1021/acs.nanolett.7b03507
7. Yu Yang, Wenjun Zhu, Ziliang Dong, Yu Chao, Lai Xu*, Meiwan Chen* and Zhuang Liu*, 1D Coordination Polymer Nanofibers for Low-Temperature Photothermal Therapy Adv.Mater. 2017 DOI: 10.1002/adma.201703588
6. Yongxi Li, Lian Zhong, Jiu-Dong Lin, Fu-Peng Wu, Hai-Jun Bin, Zhanjun Zhang, Lai Xu*, Zuo-Quan Jiang*, Zhi-GuoZhang, Feng Liu*, Thomas P. Russel, Yongfang Li, Liang-Sheng Liao, Stephen R. Forrest* Isomeric Effects of Solution Processed Ladder-Type Non-Fullerene Electron Acceptors Solar RRL 2017 DOI: 10.1002/solr.201700107
5. Chao Tang, Weiwei Xu, Chongyang Chen, Youyong Li, Lai Xu*, Unraveling the Orientation of MoS2 on TiO2 for Photocatalytic Water Splitting. Adv. Mater.Interfaces 2017 DOI: 10.1002/admi.201700361
4. Lai Xu*，Youyong Li, Responsive Guest Encapsulation of Dynamic Conjugated Microporous Polymers. Sci. Rep. 2016, 6, 28784.
3. Lai Xu, C. E. Doubleday, K. N. Houk, “Dynamics of Carbene Cycloadditions.” J. Am. Chem. Soc. 2011,133, 17848-17854.
2. Lai Xu,C. E. Doubleday, K. N. Houk, “Dynamicsof1,3-Diplar Cycloadditions: Energy Partitioning of Reactants and Quantitation of Synchronicity.” J. Am. Chem. Soc. 2010, 132, 3029-3037.
1. Lai Xu, C. E. Doubleday, K. N. Houk, “Dynamics of 1,3-Dipolar Cycloaddition Reactions of Diazonium Betaines to Acetylene and Ethylene: Bending Vibrations Facilitate Reaction.” Angew. Chem. Int. Ed. 2009,48, 2746-2748 (selectedasVeryImportant Paper,highlightedbyNatureChemistry).
Book Chapter:
D. C. Merrer, K. N. Houk, L. Xu, Chapter 5 “Dynamics in Carbene Reactions”, in “Contemporary Carbene Chemistry” (Editor: Robert Moss and Michael Doyle), John Wiley & Sons 2013. DOI: 10.1002/9781118730379.ch5 (Invited, Cover Picture)
Contact Information:
Phone: +86-512-65883341
Email: xulai15@suda.edu.cn
Edited by Juan Yang
