location:Home > People > PIs


Hui Li

 Hui Li 
 Professor, Principal Investigator

Ph.D., Theoretical and Computational Chemistry, 2008, Nanjing University, China
B.S., Department of Intensive Instructions, 2003, Nanjing University, China
Specializations: Computational chemistry 

Specializations: Computational chemistry 
Research focuses:
  ●  Behaviors of interfacial water/ice and phase transitions.
  ●  Novel functional materials designing.
   ●  Structural and dynamical properties of nanostructures/molecules on substrates.
  ●  Structures, electronics structures and related catalytic properties of metal clusters
  ● New quantum calculation methods

Recent Publications:
(1) 孔龙娟、李晖*。衬底调制下的硼墨烯、硅烯、锗烯等单元素二维材料的原子与电子结构。化学进展,2017, in press.
(2) P. Zhao, Y. Huang, Y. Shen, S. Yang, L. Chen, K. Wu*, H. Li*, S. Meng*, A Modified Wenzel Model for Water Wetting on Van der Waals Layered Materials with Topographic Surfaces. Nanoscale, 2017, in press.
(3) Y. Yu, H. Fu, L She, S. Lu, Q. Guo, H. Li*, S. Meng, G. Cao*. Fe on Sb(111): Potential Two-Dimensional Ferromagnetic Superstructures. ACS Nano, 2017, in press.
(4) T. Ma#, H. Li#, X. Zheng, S.M. Wang, X.C. Wang, H.Z. Zhao, S.B. Han, J. Liu, R.F. Zhang*, P.W. Zhu*, Y.W. Long, J.G. Cheng, Y.M Ma, Y.S. Zhao, C.Q. Jin, X.H. Yu*. Ultrastrong Boron Frameworks in ZrB12: A Highway for Electron Conducting. Adv. Mater. 2017, 29, 1604003.
(5) 黄永峰, 严蕾, 李晖, 孟胜。 原子尺度上水与物质的相互作用。 物理, 2016, 45, 707。
(6) C Zhu#, Y Gao#, H Li#, S Meng, L Li, JS Francisco, XC Zeng. 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. USA, 2016, 113, 12946.
(7) H. Fu, J. Ren, L. Chen, C. Si, J. Qiu, W. Li, J. Zhang, J. Sun, H. Li, K. Wu, W. Duan, S. Meng. Prediction of silicon-based room temperature quantum spin Hall insulator via orbital mixing. EPL (Europhysics Letters), 2016, 113, 67003.
(8) J. Gou, Q. Zhong, S.X. Sheng, W.B. Li, P. Cheng, H. Li*, L. Chen*, K.H. Wu*. Strained Monolayer Germanene with 1×1 Lattice on Sb(111). 2D Materials, 2016, 3, 045005.
(9) H.X. Fu, Z. Liu, C. Lian, J. Zhang, H. Li, J.T. Sun, S. Meng. Magnetic Dirac fermions and Chern insulator supported on pristine silicon surface. Phys. Rev. B , 2016, 94, 035427.
(10)  B.J. Feng, J. Zhang, R.Y. Liu, T. Iimori, C. Lian, H. Li, L. Chen, K.H. Wu, S. Meng F. Komori, I. Matsuda*. Direct evidence of metallic bands in a monolayer boron sheet. Phys. Rev. B, 2016, 94, 041408.
(11)  B.J. Feng, J. Zhang, Q. Zhong, W.B. Li, S. Li, H. Li*, P. Cheng, S. Meng, L. Chen*, K.W. Wu*, Experimental realization of two-dimensional boron sheets, Nature Chemistry, 2016, 8, 563.
(12)  Y.F. Huang, Y. Hu, C.Q. Zhu, F. Zhang, H. Li, X.H. Lu, S. Meng, Long-Lived Multifunctional Superhydrophobic Heterostructure Via Molecular Self-Supply, Adv. Mater. Inter. 2016, 3, 1500727.
(13)  B.J. Feng, H. Li, S. Meng, L. Chen, K.H. Wu, Structure and quantum well states in silicene nanoribbons on Ag(110), Surf. Sci. 2016, 645, 74.
(14)  H. Li*, JY. Xu, S, Meng*, Surface water at nanoscale: insights from multiscale molecular dynamics simulations, Scientla Sinica Phys., Mech. & Astron. 2016, 46, 057006 (Chinese version).
(15)  J. Zhong, Y. Zhao, L. Li, H. Li, J. S. Francisco, X. C. Zeng, Interaction of the NH2 Radical with the Surface of a Water Droplet, J. Am. Chem. Soc., 2015, 137, 12070.
(16)  J. Zhang, J. Ren*, H.X. Fu, Z.J. Ding, H. Li*, S. Meng*, Two-dimensional silicon-carbon hybrids with a honeycomb lattice: New family for two-dimensional photovoltaic materials, Sci. China-Phys. Mech. Astron., 2015, 58, 106801.
(17)  H. Li, J. Francisco, X. C. Zeng, Unravelling the mechanism of selective ion transport in hydrophobic subnanometer channels, Proc. Natl. Acad. Sci. USA, 2015, 112, 10851.
(18)  H. Fu, L. Chen, J. Chen, J. Qiu, Z. Ding, J. Zhang, K. Wu, H. Li*, Sheng Meng*, Multilayer Silicene: The Bottom-Up Approach for a Weakly Relaxed Si(111) with Dirac Surface States, Nanoscale, 2015, 7, 15880.
(19)  H. Li*, H. Fu, S. Meng, Silicene: from monolayer to multilayer, Chin. Phys. B, 2015, 24, 086102.
(20)  X. He, H. Li*, L. Chen*, K. Wu, Substitution-induced spin-splitted surface states in topological insulator (Bi1-xSbx)2Te3, Sci. Rep., 2015, 5, 8830.
(21)  J. L. Qiu, H. X. Fu, Y. Xu, A. I. Oreshkin, T. N. Shao, H. Li, S. Meng, L. Chen, K. H. Wu, Ordered and Reversible Hydrogenation of Silicene. Phys. Rev. Lett., 2015, 114, 126101.
(22)  L. Li, H. Li, X. C. Zeng, Structure transition of Au18 from pyramidal to a hollow-cage during soft-landing onto a TiO2(110) surface, Chem. Commun., 2015, 51, 9535.
(23)  H. Li, L. Li, A. Pedersen, Y Gao, H. Jónsson, X. C. Zeng, Magic-Number Gold Nanoclusters with diameter 1 to 3.5 nm: Relative Stability and Catalytic Activity for CO Oxidation, Nano Lett., 2015, 15, 682.
(24)  C. Q. Zhu, Hui Li, and S. Meng, Transport behavior of water molecules through two-dimensional nanopores, J. Chem. Phys., 2014, 141, 18C502.
(25)  L. Pan, G. Liu, H. Li, S. Meng, L. Han, J. Jie, B. Chen, A. Platero-Prats, W. Lu, X.D. Zou, R. W. Li, A Resistance-Switchable and Ferroelectric Metal-Organic Framework, J. Am. Chem. Soc., 2014, 136, 17477.
(26)  Y. H. Yu, L. M. She, H. X. Fu, M. Huang, H. Li*, S. Meng, G. Y. Cao, Kondo Effect Mediated Topological Protection: Co on Sb(111). ACS Nano, 2014, 8, 11576.
(27)  H. Fu, J. Zhang, Z. Jing, H. Li*, S. Meng*, Stacking-dependent electronic structure of bilayer silicene, Appl. Phys. Lett., 2014, 104, 131904.
(28)  W. Wan, H. Li, H. Huang, S. L. Wong, L. Lv, Y. L. Gao, A. Wee, Incorporating isolated molybdenum (Mo) atoms into Bilayer Epitaxial Graphene on 4H-SiC(0001), ACS Nano, 2014, 8, 970.
(29)  Y. Zhao, N. S. Khetrapal, H. Li, Y. Gao, X. C. Zeng, Interaction between O2 and neutral/charged Aun (n = 1–3) clusters: A comparative study between density-functional theory and coupled cluster calculations, Chem. Phys. Lett., 2014, 592, 127.
(30)  F. Zhang, W. Ma, Y. Jiao, J.C. Wang, X.Y. Shan, H. Li, X.H. Lu, S. Meng, Precise Identification and Manipulation of Adsorption Geometry of Donor-π-Acceptor Dye on Nanocrystalline TiO2 Films for Improved Photovoltaics, ACS Appl. Mater. Inter., 2014, 6, 22359.
(31)  Z. Chen, G. Wang, Z. Xu, H. Li, A. Dhotel, X. C. Zeng, B. Chen, J.-M. Saiter, and L. Tan, Metal-Organic Frameworks Capable of Healing at Low Temperatures, Adv. Mater., 2013, 25, 6106.
(32)  S. Chen, H. Li, P. Cao, and X. C. Zeng, Understanding Liquid-Solid-Like Behavior of Tetrahydrofuran Adlayers at Room Temperature between Graphene and Mica: A Born-Oppenheimer Molecular Dynamics Study, J. Phys. Chem. C, 2013, 117, 21894.
(33)  C. Zhu, H. Li, Y. Huang, X. C. Zeng, and M. Sheng, Microscopic Insight into Surface Wetting: Relations between Interfacial Water S tructure and the Underlying Lattice Constant, Phys. Rev. Lett., 2013, 110, 126101.
(34)  C. Zhu, H. Li, X. C. Zeng, E. G. Wang, and S. Meng, Quantized Water Transport: Ideal Desalination through Graphyne-4 Membrane, Sci. Rep., 2013, 3, 3163.
(35)  Y. Zhao, H. Li, and X. C. Zeng, First-principles molecular dynamics simulation of atmospherically relevant anion solvation in supercooled water droplet, J. Am. Chem. Soc., 2013, 135, 15549.
(36)  L. Chen, H. Li, B. J. Feng, Z. J. Ding, J. L. Qiu, P. Cheng, K. H. Wu, S. Meng, Spontaneous Symmetry Breaking and Dynamic Phase Transition in Monolayer Silicene, Phys. Rev. Lett., 2013, 110, 085504.
(37)  B. J. Feng, H. Li, C.-C. Liu, T. N. Shao, P. Cheng, Y. G. Yao, S. Meng, L. Chen, K. H. Wu, Observation of Dirac Cone Warping and Chirality Effects in Silicene, ACS Nano, 2013, 7, 9049.
(38)  L. Li, Y. Gao, H. Li, Y. Zhao, Y. Pei, Z. F. Cheng, X. C. Zeng, CO Oxidation on TiO2 (110) Supported Subnanometer Gold Clusters: Size and Shape Effects, J. Am. Chem. Soc., 2013, 135, 19336.
(39)  C. Liu, Y. Tan, S. Lin, H. Li, X.J. Wu, L. Li, Y. Pei, and X. C. Zeng, 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.
(40)  F. Zhang, F. Shi, W. Ma, F. Gao, Y. Jiao, H. Li, J. Wang, X. Shan, X. Lu, S. Meng, Controlling Adsorption Structure of Eosin Y Dye on Nanocrystalline TiO2 Films for Improved Photovoltaic Performances, J. Phys. Chem. C, 2013, 117, 14659.
(41)  H. Li, X. C. Zeng, Wetting and Interfacial Properties of Water Nanodroplets in Contact with Graphene and Monolayer Boron-Nitride Sheets, ACS Nano, 2012, 6, 2401.
(42)  H. Li, X. C. Zeng, Two Dimensional Epitaxial Water Adlayer on Mica with Graphene Coating: An ab Initio Molecular Dynamics Study, J. Chem. Theory Comput., 2012, 8, 3034.
(43)  X.  Zhou, G. Liu, K. Yamato, Y. Shen, R. Cheng, X. Wei, W. Bai, Y. Gao, H. Li, Y. Liu, F. Liu, D. M. Czajkowsky, J. Wang, M. J. Dabney, Z. Cai, J. Hu, F. V. Bright, L. He, X. C. Zeng, Z. Shao, B. Gong, Self-assembling subnanometer pores with unusual mass-transport properties, Nat. Commun., 2012, 3, 949.
(44)  L. Wang, B. Liu, H. Li, W. Yang, Y. Ding, S. V. Sinogeikin, Y. Meng, Z. Liu, X. C. Zeng, W. L. Mao, Long-Range Ordered Carbon Clusters: A Crystalline Material with Amorphous Building Blocks, Science, 2012, 337, 825.
(45)  Z. G. Chen, Z. P. Xu, M. Zhang, Y. Zhou, M. Z. Liu, T, Patten, G. Y. Liu, H. Li, X. C. Zeng, L. Tan, Two-Dimensional Crystallization of Hexagonal Bilayer with Moiré Patterns, J. Phys. Chem. B, 2012, 116, 4363.
(46)  H. X. Zhao, X. J. Kong, H. Li, Y. C. Jin, L. Long, X. C. Zeng, R. B. Huang, L. S. Zheng, Transition from one-dimensional water to ferroelectric ice within a supramolecular architecture, Proc. Natl. Acad. Sci. USA, 2011, 108, 3481. (co-first author)
(47)  Y. Pei, N. Shao, H. Li, Deen Jiang, and X. C. Zeng, Hollow Polyhedral Structures in Small Gold-Sulfide Clusters, ACS Nano, 2011, 5, 1441.
(48)  A. Dhôtel, H. Li, L. Fernandez-Ballester, L. Delbreilh, B. Youssef, X.C. Zeng, L. Tan, Supramolecular Nanolayer Reconfiguration after Molecular Intercalation, J. Phys. Chem. B, 2011, 115, 10351.
(49)  H. Li, Y. Pei, X.C. Zeng, Two-dimensional to three-dimensional structural transition of gold cluster Au-10 during soft landing on TiO2 surface and its effect on CO oxidation, J. Chem. Phys., 2010, 133, 134707.
(50)  H. Li, N. Shao, B. Shang, L.-F. Yuan, J. Yang, X. C. Zeng, Icosahedral B12-containing core-shell structures of B80, Chem. Commun., 2010, 46, 3878.
(51)  L. Chen, H. Li, A.T.S. Wee, Delocalized State between Molecules through a Surface Confined Pseudo-dihydrogen Bond, Phys. Rev. Lett., 2010, 105, 226103.
(52)  K.H.L. Zhang, H. Li, H. Mao, H. Huang, J. Ma, A.T.S. Wee, W. Chen, Control of Two-Dimensional Ordering of F16CuPc on Bi/Ag(111): Effect of Interfacial Interactions, J. Phys. Chem. C, 2010, 114, 11234. 
(53)  Y.L. Huang, H. Li, J. Ma, H. Huang, W. Chen, A.T.S. Wee, Scanning Tunneling Microscopy Investigation of Self-Assembled CuPc/F16CuPc Binary Superstructures on Graphite, Langmuir, 2010, 26, 3329.
(54)  Y.L. Huang, W. Chen, H. Li, J. Ma, J. Pflaum, A.T.S. Wee, Tunable Two-Dimensional Binary Molecular Networks, Small, 2010, 6, 70.
(55)  C. Yu, Z. Chen , H. Li, J. Turner, X. C. Zeng, Z. Jin, J. Jiang, B. Youssef, L. Tan, Molecularly Intercalated Nanoflakes: A Supramolecular Composite for Strong Energy Absorption, Adv. Mater., 2010, 22, 4457.
(56)  L. Chen, Hui Li, A. T. S. Wee, Nonlocal Chemical Reactivity at Organic-Metal Interfaces, ACS Nano, 2009, 3, 3684.
(57)  L. Chen, H. Li, A. T. S. Wee, One-Dimensional Molecular Chains with Dispersive Electronic States, Nano Lett., 2009, 9, 4292.
(58)  W. Chen, H. Li, H. Huang, Y. Fu, J. Ma, A. T. S. Wee, 2D Pentacene: PTCDA supramolecular chiral networks on Ag(111), J. Am. Chem. Soc., 2008, 130, 12285.
(59)  D. Yan, M. Wei, J. Lu, J. Lan, D. G. Evans, X. Duan, H. Li, J. Ma, In situ Polymerization of 4-vinyl-benzenesulfonic Anion in Ni-Al-Layered Double Hydroxide and its Molecular Dynamic Simulation, J. Phys. Chem. A, 2008, 112, 7671.
(60)  H. Yan; M, Wei; J. Ma; H. Li; X. Duan, The Criterion for the Construction of Layers in Layered Double Hydroxides: Theoretical Study Based on the Metal-Oxygen Octahedral Coordination Units, J. Mol. Struct.( Theochem), 2008, 866, 34.
(61)  H. Li, W. Li, S. Li, J. Ma, Fragmentation-based QM/MM Simulations: Length Dependence of Chain Dynamics and Hydrogen Bonding of Polyethylene Oxide and Polyethylene in Aqueous Solutions, J. Phys. Chem. B, 2008, 112, 7061.
(62)  Y. S. Ma, H. Li, J. J. Wang, S. S. Bao, R. Cao, Y. Z. Li, J. Ma, L. M. Zheng, Three-Dimensional Lanthanide(III)-Copper(II) Compounds Based on an Unsymmetrical 2-Pyridylphosphonate Ligand: An Experimental and Theoretical Study, Chem. Eur. J., 2007, 13, 4759.
(63)  H. Li, J. Ma, D. G. Evans, T. Zhou, F. Li, X. Duan, Molecular Dynamics Modeling of the Structures and Binding Energies of α-Nickel Hydroxides and Nickel-Aluminum Layered Double Hydroxides Containing Various Interlayer Guest Anions, Chem. Mater., 2006, 18, 4405.
(64)  X. Yang; X. L. Wua; S. H. Li; H. Li; T. Qiu; Y. M. Yang; P. K. Chu; G. G. Siu, Origin of the 370-nm luminescence in Si oxide nanostructures, Appl. Phys. Lett., 2005, 86, 201906.



Office Location:
Chemical Engineering Bld.,rm.B403

Research Group