• Journal Papers

[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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