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Home People Research Research Publications Teaching Protocol Sharing News Center for Pain Medicine Research Brief Info Software Alumni Join us Contact us Lei Li Google Scholar ResearcherID Associate Professor Department of Materials Science and Engineering Lei Li, Associate Professor, Department of Material Science and Engineering at the Southern University of Science and Technology. Dr. Li received his BS degree from the University of Science and Technology of China and then obtained his PhD degree from the University of Nebraska-Lincoln in 2016. Upon graduation, he joined in the Graeme Henkelman's group at the University of Texas at Austin. His research focuses on methodology development for dynamic simulations, machine-learning algorithm development for force field training, catalytic mechanistic study, dynamic simulations of nano-materials and catalytic reaction. Personal Profile Personal Profile Research 1. Computational method development: developing the machine-learning method and long timescale dynamics method. 2. Catalytic mechanism study and catalyst optimal design: applying theoretical methods, such as dynamic methods, saddle-point searching methods, the Monte Carlo method, etc., to investigate catalytic mechanism of catalysts. 3. Database development for catalytic systems Publications Read More Zichen Song, Jian Han, Graeme Henkelman, and Lei Li*; Charge-Optimized Electrostatic Interaction Atom-Centered Neural Network Algorithm,Journal of Chemical Theory and Computatio, 2024, 20, 2088−2097 Renzhe Li; Chuan Zhou; Akksay Singh; Yong Pei; Graeme Henkelman*; Lei Li *; Localenvironment-guided selection of atomic structures for the development of machine-learning potentials, The Journal of Chemical Physics, 2024, 160(7): 074109 Chuan Zhou; Yafeng Zhang; Bai Li; Bing Yang*; Lei Li* ; Resolving the Active Role of Isolated Transition Metal Species in Ni-Based Catalysts for Dry Reforming of Methane, ACS Catalysis, 2024, 14: 4164-4174 Jiming Lu, Shuangzhe Zhang, Chuan Zhou, Xinyang Wang, Binda Lu, Yi Liu,Yingzhi Li, Timothy N. Hunter, Zhouguang Lu, Lei Li*, David Harbottle*,Zhenghe Xu*; Functionalization of expanded MXene to recover palladium ions by capacitive deionization,Separation and Purification Technology, 332 (2024) 125631 Danyang Li, Enna Ha,* Zhenli Zhou, Jingge Zhang, Yaoyao Zhu, Fujin Ai, Li Yan,Shuqing He, Lei Li, and Junqing Hu*;  “Spark” PtMnIr Nanozymes for Electrodynamic-Boosted Multienzymatic Tumor Immunotherapy,Adv. Mater., 2023, 2308747. Bo Lin; Jian Jiang; Xiao Cheng Zeng; * Lei Li * Temperature-Pressure Phase Diagram of Confined Monolayer Water/Ice at the First-Principles Accuracy with a Machine-Learning Force Field, Nat. Commun., ( 2023) 14:4110. Lei Li*; Ryan A. Ciufo; Jiyoung Lee; Chuan Zhou; Bo Lin; Jaeyoung Cho; Naman Katyal;Graeme Henkelman* ; Atom-centered machine-learning force field package, Computer Physics Communications, 2023, 292: 108883. Jiangping Liu; Bai Li; Huifan Deng; Yan Yang; Wei Song; Xinming Wang; Yongming Luo; Joseph S. Francisco;* Lei Li;* and Sasho Gligorovski* Resolving the formation mechanism of HONO via Ammonia-Promoted Photosensitized Conversion of Monomeric NO2 on Urban Glass Surfaces, J. Am. Chem. Soc., 2023, 145, 11488−11493. Jingyan Zhang; Lei Li; and Hui Li* Adsorption-Controlled Wettability and Self-Cleaning of TiO2, Langmuir, 2023, 39, 6188−6200. Qing Zhang, Chuan Zhou, Menghao Li, Yuanmin Zhu, Xianbin Wei, Shaocheng Shen,Zongwei Ji, Guangfu Luo, Yifeng Cheng, Xuming Yang, Zhijie Wang, Lingfeng Zou,Lin Zeng, Junhao Lin, Lei Li,* Joseph S. Francisco,* and Meng Gu* Revealing Structural Insights of Solid Electrolyte Interphase in High-Concentrated Non-Flammable Electrolyte for Li Metal Batteries by Cryo-TEM，Small, 2023, 19, 2300849. Weizheng Cai; Chuan Zhou; Xinmeng Hu; Tiwen Jiao; Yijia Liu; Lei Li;* Jiang Li; Masaaki Kitano,Hideo Hosono, and Jiazhen Wu* Quasi-Two-Dimensional Intermetallic Electride CeRuSi for Efficient Alkaline Hydrogen Evolution，ACS Catalysis，2023, 13, 4752-4759. Yiwen Zhang; Chuan Zhou; Ying Zhu; Guangrui (Maggie) Xia; Lei Li*; and  Rui-Tao Wen* Thermally induced surface faceting on heteroepitaxial layers, Journal of Applied Physics, 2023, 133, 075703. Bei Liu; Jingyan Zhang; Qi Han; Yufei Shu; Li Wang; Hui Li; Lei Li * and Zhongying Wang Redispersion mechanisms of 2D nanosheets: combined role of intersheet contact and surface chemistry, Nanoscale, 2023, 15, 3159. Ning-Yu Huang; Zhen-Yu Chen; Fei-Long Hu; Chun-Yan Shang; Wenjuan Wang; Jia-Run Huang; Chuan Zhou; Lei Li;and Qiang Xu Large-scale synthesis of low-cost 2D metal–organic frameworks for highly selective photocatalytic CO2 reduction Nano Research, 2023,16(5):7756-7760. LIN Bo;ZHANG Shuangzhe; LI Bai; ZHOU Chuan; LI Lei;*  Application of Machine-Learning Assisted Dynamics Simulations in Nano-Scale Catalysis, JOURNAL OF THE CHINESE CERAMIC SOCIETY, 2023, 51(2): 510–519. Huang, L.; Chen, J.; Xu, Y.; Huang, Y.; Shen, S.; Wang, Z.; Li, L.*; Zhong, W.* Ni-Fe Synergic Effect in Fe-NiOHx Boosting Oyxgen Evolution under Large Current Density Enabled by the “in situ self-corrosion” Strategy, J. Mater. Chem. A, 2022, DOI: 10.1039/d2ta05391h. Zhou, C.; Li, B.; Zhang, J.; Henkelman, G.; Francisco, J. S.*; Li, L.* Resolving the Amine-promoted Hydrolysis Mechanism of N2O5 under Tropospheric Conditions, 2022, Proc. Natl. Acad. Sci. U. S. A., 2022, 119, e2205668119. Li, B.; Kumar, M.; Zhou, C.; Li, L.*; Francisco, J. S.* Mechanistic Insights into Criegee Intermediate–Hydroperoxyl Radical Chemistry. J. Am. Chem. Soc., 2022, 144, 14740-14747 Zhang, P.; Han, B.; Yang, X.; Zou, Y.; Lu, X.; Liu, X.; Zhu, Y.; Wu, D.; Shen, S.; Li, L.; Zhao, Y.; Francisco, J. S.; Gu, M.; Revealing the Intrinsic Atomic Structure and Chemistry of Amorphous LiO2 Containing Products in Li-O2 Batteries Using Cryogenic Electron Microscopy. J. Am. Chem. Soc., 2022, DOI: 10.1021/jacs.lc10146. Wang, Q.; Zhang Z.; Cai, C.; Wang, M.; Zhao, Z. L.; Li, M.; Huang, X.; Han, S.; Zhou, H.; Feng, Z.; Li, L.; Li, J.; Xu, H.; Francisco, J. S.*; Gu, M.* Single Iridium Atom Doped Ni2P Catalyst for Optimal Oxygen Evolution. J. Am. Chem. Soc., 2021, 143(34), 13605-13615. Zhu, Y.; Wang, S.; Li, B.; Yang, X.; Wu, D.; Feng, S.; Li, L.*; Rogach, A., L.; Gu, M.* Twist-to-Untwist Evolution and Cation Polarization Behavior of Hybrid Halide Perovskite Nanoplatelets Revealed by Cryogenic Transmission Electron Microscopy. J. Phys. Chem. Lett., 2021, 12 (51), 12187-12195. Jiang, J.; Marin, C. M.; Both, A. K.; Cheung, C. L.; Li, L.*; Zeng, X. C.* Formation of dimethyl carbonate via direct esterification of CO2 with methanol on reduced or stoichiometric CeO2(111) and (110) surfaces. Phys. Chem. Chem. Phys., 2021, 23(30), 16150-16156 Li, L.; Li, H.; Seymour, I.; Koziol, L.; Henkelman, G. Pair-distribution-function Guided Optimization of Fingerprints for Atom-centered Neural Network Potentials. J. Chem. Phys., 2020, 152(22): 224102. Yang, J.; Li, L.; Wang, S.; Li, H.; Francisco, J.; Zeng, X. C.; Gao, Y. Unraveling a New Chemical Mechanism of Missing Sulfate Formation in Aerosol Haze: Gaseous NO2 with Aqueous HSO3–/SO32-. J. Am. Chem. Soc., 2019, 141, 19312-19320 Li, L.; Li, X.; Duan, Z.; Koziol, L.; Henkelman, G. Adaptive Kinetic Monte Carlo Simulations of Surface Segregation in PdAu Nanoparticles. Nanoscale, 2019, 21, 10524-10535. Li, L.; Duan, H. Li, C. Zhu, G. Henkelman, J. S. Francisco, and X.-C. Zeng, Formation of HONO from the NH3-promoted hydrolysis of NO2 dimers in the atmosphere. Proc. Natl. Acad. Sci. U. S. A., 2018,  115, 7736-7241. Li, L.; Kumar, M.; Zhu, C.; Zhong, J.; Francisco, J. S.; Zeng, X. C. Near-Barrierless Ammonium Bisulfate Formation via a Loop-Structure Promoted Proton Transfer Mechanism on the Surface of Water.  J. Am. Chem. Soc., 2016, 138, 1816. (Highlighted in C&EN) Li, L.; Zeng, X. C. Direct Simulation Evidence of Generation of Oxygen Vacancies at the Golden Cage Au16 and TiO2 (110) Interface for CO Oxidation. J. Am. Chem. Soc., 2014, 136, 15857-15860. Li, L.; Gao, Y.; Li, H.; Zhao, Y.; Pei, Y.; Chen, Z.; Zeng, X. C.  CO Oxidation on TiO2 (110) Supported Subnanometer Gold Clusters: Size and Shape Effects. J. Am. Chem. Soc., 2013, 135, 19336. He, R.#; Li, L.#; Zhong, J.; Zhu, C.; Francisco, J. S.; Zeng, X. C. Resolving the HONO formation mechanism in the ionosphere via ab initio molecular dynamic simulations. Proc. Natl. Acad. Sci. U. S. A., 2016, 113, 4629. Li, H.#; Li, L.#; Pedersen, A.#; Gao, Y.; Khetrapal, N.; Jonsson, H.; Zeng, X. C. Magic-Number Gold Nanoclusters with Diameters from 1 to 3.5 nm: Relative Stability and Catalytic Activity for CO oxidation. Nano Lett., 2015, 15, 682-688. Li, L.#; Li, P.#; Lu, L.; Dai J.; Zeng, X. C. Simulation Evidence of Hexagonal-tetragonal ZnSe Structure Transition: a Monolayer Material with Wide-range Tunable Direct Bandgap.  Adv. Sci., 2015, 2, 1500290. (Cover Article) Li, L.; Li, H.; Zeng, X. C. Structural Transition of Au18 from Pyramidal to Hollow-cage during Soft-landing onto the TiO2 (110) Surface: Molecular Dynamic Simulation. Chem. Comm., 2015, 51, 9535-9538. People Read More PrevNext UpDown Join us Read More Contact Us Contact Address Office Phone 0755-88015040 Email lil33@sustech.edu.cn