Lei Li


Education experience

2010.06-2016.05      University of Nebraska-Lincoln    Department of Chemistry   PhD

2005.09-2009.07      University of Science and Technology of China  Department of Materials Science and Engineering   BS


Work experience

2020.11-present          Southern University of Science and Technology        Associate Professor

2016.07-2020.10      University of Texas at Austin      Postdoc



  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.



[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]. 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.
[3]. 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.
[4]. 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)
[5]. 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.
[6]. 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.
[7]. 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.
[8]. 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.
[9]. 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)
[10]. 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.