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


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

[1]. 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. 152, 224102 (2020)

[2]. 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

[3]. 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.

[4]. 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.

[5]. 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)

[6]. 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.

[7]. 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.

[8]. 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.

[9]. 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.

[10]. 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)

[11]. 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.

[12]. Li, P.#; Li, L.#; Zeng, X. C. Tuning the electronic properties of monolayer and bilayer PtSe2 via strain engineering, J. Mater. Chem. C, 2016, 4, 3106.

[13]. Marin, C. M.; Li, L.; Bhalkikar, A.; Doyle, J. E.; Zeng, X. C.; Cheung, C. L. Kinetic and Mechanistic Investigations of the Direct Synthesis of Dimethyl Carbonate from Carbon Dioxide over Ceria Nanorod Catalysts. J. Catal., 2016, 340, 295-301.

[14]. Li, F.; Li, L.; Liu, X.; Zeng, X. C.; Chen, Z. High-Performance Ru1/CeO2 Single-Atom Catalyst for CO Oxidation: A Computational Exploration. ChemPhysChem, 2016, 17, 3170.

[15]. Hong, Y.; Li, L.; Zeng, X. C.; Zhang, J. Tuning Thermal Contact Conductance at Graphene-copper Interface via Surface Nanoengineering. Nanoscale, 2015, 7, 6286.

[16]. Mao, K.; Li, L.; Wu, X.; Zeng, X. C. A Theoretical Study of Single-Atom Catalysis of CO Oxidation Using Au Embedded 2D h-BN Monolayer: A CO-Promoted O2 activation. Sci. Rep., 2014, 4, 5441.

[17]. You, G.; Jiang, J.; Li, M.; Li, L; Tang, D.; Zhang, J.; Zeng X. C.; He, R. PtPd(111) Surface versus PtAu(111) Surface: Which One Is More Active for Methanol Oxidation? ACS Catal., 2018, 8, 132-143

[18]. Zhong, J.; Zhu, C.; Li, L.; Richmond, G. L.; Francisco, J. S.; Zeng, X. C. Interaction of SO2 with the Surface of a Water Nanodroplet. J. Am. Chem. Soc., 2017, 139, 17168-17174

[19]. Zhu, C.; Gao, Y.; Li, H.; Meng, S.; Li, L.; Francisco, J. S.; Zeng, X. C. Characterizing Hydrophobicity of Amino Acid Side Chains in a Protein Environment via Measuring Contact Angle of a Water Nanodroplet on Planar Peptide Network. Proc. Natl. Acad. Sci. U. S. A., 2016, 113, 12946.

[20]. Zhu, C.; Kumar, M.; Zhong, J.; Li, L.; Francisco, J. S.; Zeng, X. C. New Mechanistic Pathways for Criegee-Water Chemistry at the Air/Water Interface. J. Am. Chem. Soc., 2016, 138, 11164-11169.

[21]. Li, X.; Wei, G. T.; Li, L.; Xiao, C.; Guo, Z.; Zeng, X. C.; Huang, W. Controlling Catalytic Properties of Pd Nanoclusters Through Their Chemical Environment at the Atomic Level Using Isoreticular Metal-Organic Frameworks. ACS Catal., 2016, 6, 3461.

[22]. Zhong, J.; Zhao, Y.; Li, L.; Li, H.; Francisco, J. S.; Zeng, X. C. Interaction of the NH2 Radical with the Surface of a Water Droplet. J. Am. Chem. Soc., 2015, 137, 12070.

[23]. Lu, N.; Guo, H.; Li, L.; Dai, J.; Wang, L.; Wu, X.; Zeng, X. C. MoS2/MX2 Heterobilayers: Bandgap Engineering via Tensile Strain or External Electrical Field. Nanoscale, 2014, 6, 2879.

[24]. Liu, C.; Tan, Y.; Lin, S.; Li, H.; Wu, X.; Li, L.; Pei, Y.; Zeng, X. C. CO Self-Promoting Oxidation on Nanosized Gold Clusters: Triangular Au3 Active Site and CO induced O-O Scission. J. Am. Chem. Soc., 2013, 135, 2583.

[25]. Zhou, R.; Liu, R.; Li, L.; Wu, X.; Zeng, X. C. Carbon Nanotube Super-Architectures: An Ab Initio Study. J. Phys. Chem. C, 2011, 115, 18174. (Cover article)

[26]. Ding, D.; Li, L.; Feng, K.; Liu, Z.; Xia, C. High Performance Ni-Sm2O3 Cermet Anodes for Intermediate-temperature Solid Oxide Fuel Cells. J. Power Sources, 2009, 189, 400.

[27]. Ding, D.; Liu, Z.; Li, L.; Xia, C. An Octane-fueled Low Temperature Solid Oxide Fuel Cell with Ru-free Anodes. Electrochem. Commun., 2008, 10, 1295.

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