Faculty - Zeng

Xiao Cheng Zeng, Chancellor's University & Willa Cather Professor

Xiao Cheng Zeng

Xiao Cheng Zeng
Chancellor's University & Willa Cather Professor

University of Nebraska–Lincoln
536 Hamilton Hall
Lincoln, Nebraska 68588-0304
Office: 402-472-9894


, journal of the Royal Society of Chemistry

Research Interests

"Research activities in my group include computational and theoretical studies of liquids, solids, thin films, interfaces, nanotubes, and nano-clusters. We are also interested in computational nanotribology and modeling of atomic force microscopy (AFM). Research tools include Monte Carlo and molecular dynamics computer simulation, density-functional theory and ab initio quantum chemical calculations."


Publications on Nano Ice, Water, Hydrophobic Interactions
  • R. X. He, L. Li, J. Zhong, C. Q. Zhu, J. S. Francisco, and X. C. Zeng, "Resolving the HONO formation mechanism in the ionosphere via ab initio molecular dynamic simulations," Proc. Natl. Acad. Sci. USA 113, 4629-4633 (2016). , , .
  • Y. Huang, C. Zhu, L. Wang, X. Cao, Y. Su, X. Jiang, S. Meng, J. J. Zhao, and X. C. Zeng, "A new phase diagram of water under negative pressure: The rise of the lowest-density clathrate s-III," Sci. Adv. 2, e1501010 (2016). , , , , , .
  • L. Li, M. Kumar, C. Q. Zhu, J. Zhong, J. S. Francisco, and X. C. Zeng, "Near-Barrierless Ammonium Bisulfate Formation via a Loop-Structure Promoted Proton-Transfer Mechanism on the Surface of Water," J. Am. Chem. Soc. 138, 1816-1819 (2016). .
  • H. Li, J. S. Francisco, and X. C. Zeng, "Unraveling the mechanism of selective ion transport in hydrophobic subnanometer channels," Proc. Natl. Acad. Sci. USA 112, 10851-10856 (2015). , , .
  • W. H. Zhao, L. Wang, J. Bai, J. S. Francisco, and X. C. Zeng, "Spontaneous Formation of One-Dimensional Hydrogen Gas Hydrate in Carbon Nanotubes," J. Am. Chem. Soc. 136, 10661-10668 (2014). , , and by .
Publications on Gold Clusters and Other Nanostructures
  • [39 Citations] J. Dai and X. C. Zeng, "Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct-Gap Semiconductor with High and Anisotropic Carrier Mobility," Angew. Chem. Int. Ed. 54, 7572-7576 (2015). , .
  • W. W. Xu, Y. Gao, and X. C. Zeng, "Unraveling structures of protection ligands on gold nanoparticle Au68(SH)32," Sci. Adv. 1, e1400211 (2015). , , , , , .
  • S. Chen and X. C. Zeng, "Design of Ferroelectric Organic Molecular Crystals with Ultrahigh Polarization," J. Am. Chem. Soc. 136, 6428-6436 (2014). , , .
  • R. Zhou, B. Qu, J. Dai, and X. C. Zeng, "Unraveling Crystalline Structure of High-Pressure Phase of Silicon Carbonate," Phys. Rev. X 4, 011030 (2014). , , , and
  • [85 Citations] 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. 135, 2583-2595 (2013). .
Other Recent Publications
  • M. H. Wu and X. C. Zeng, "Intrinsic Ferroelasticity and/or Multiferroicity in Two-Dimensional Phosphorene and Phosphorene Analogues," Nano Lett. 16, 3236-3241 (2016).
  • M. H. Wu, S. Dong, K. Yao, J. Liu, and X. C. Zeng, "Ferroelectricity in Covalently functionalized Two-dimensional Materials: Integration of High-mobility Semiconductors and Nonvolatile Memory," Nano Lett. 16, 7309-7315 (2016).
  • J. Dai, M. Li, and X. C. Zeng, "Group IVB transition metal trichalcogenides: a new class of 2D layered materials beyond graphene," WIREs: Comp. Mol. Sci. 6, 211-222 (2016).
  • S. Y. Willow, X. C. Zeng, S. S. Xantheas, K. S. Kim, and S. Hirata, "Why is MP2-water "cooler" and "denser" than DFT-water?," J. Phys. Chem. Lett. 7, 680-684 (2016).
  • C. Q. Zhu, M. Kumar, J. Zhong, L. Li, J. S. Francisco, and X. C. Zeng, "New Mechanistic Pathways for Criegee-Water Chemistry at the Air/Water Interface," J. Am. Chem. Soc. 138, 11164-11169 (2016).
  • Z. Xiao, D. Wang, Q. Dong, Q. Wang, W. Wei, J. Dai, X. C. Zeng, and J. S. Huang, "Unraveling the hidden function of a stabilizer in a precursor in improving hybrid perovskite film morphology for high efficiency solar cells," Energy Environ. Sci. 9, 867-872 (2016).
  • Y. N. Arai, K. Yasuoka, and X. C. Zeng, "Self-Assembly of Janus Oligomers into Onion-like Vesicles with Layer-by-Layer Water Discharging Capability: A Minimalist Model," ACS Nano 10, 8026-8037 (2016). .
  • B. Zhu, F. C. Wang, J. Bai, X. C. Zeng, and H. A. Wu, "Compression Limit of Two-Dimensional Water Constrained in Graphene Nanocapillaries," ACS Nano 9, 12197-12204 (2015).
  • Q. Hu, W. L. Guo, and X. C. Zeng, "Water in Inhomogeneous Nanoconfinement: Coexistence of Multilayered Liquid and Transition to Ice Nanoribbons," ACS Nano 9, 9877-9884 (2015).
  • J. Zhong, Y. Zhao, L. Li, H. Li, J. S. Francisco, and X. C. Zeng, "Interaction of the NH2 Radical with the Surface of a Water Droplet," J. Am. Chem. Soc. 137, 12070-12078 (2015).
  • L. Li, P. F. Li, N. Lu, J. Dai, and X. C. Zeng, "Simulation evidence of hexagonal-to-tetragonal ZnSe structure transition: a monolayer material with wide-range tunable direct bandgap," Adv. Sci., 1500290 (2015). , .
  • H. J. Feng, T. R. Paudel, E. Y. Tsymbal, and X. C. Zeng, "Tunable Optical Properties and Charge Separation in CH3NH3SnxPb1-xI3/TiO2-Based Planar Perovskites Cells," J. Am. Chem. Soc. 137, 8227-8236 (2015).
  • S. Chen, A. Enders, and X. C. Zeng, "Influence of Structural Fluctuations, Proton Transfer, and Electric Field on Polarization Switching of Supported Two-Dimensional Hydrogen-Bonded Oxocarbon Monolayers," Chem. Mater. 27, 4839-4847 (2015).
  • W. H. Zhao, J. Bai, L. Wang, L. F. Yuan, J. L. Yang, J. S. Francisco, and X. C. Zeng, "Formation of bilayer clathrate hydrates," J. Mater. Chem. A 3, 5547-5555 (2015).
  • M. H. Wu, H. Fu, L. Zhou, K. L. Yao, and X. C. Zeng, "Nine New Phosphorene Polymorphs with Non-Honeycomb Structures: A Much Extended Family," Nano Lett. 15, 3557-3562 (2015). Huazhong Univ. Sci. Tech. News, April 17, 2015.
  • B. Qu, B. Zhang, L. Wang, R. Zhou, X. C. Zeng, "Mechanistic Study of the Persistent Luminescence of CaAl2O4:Eu,Nd," Chem. Mater. 27, 2195-2202 (2015).
  • F. Y. Li, Y. F. Li, X. C. Zeng, and Z. F. Chen, "Exploration of High-Performance Single-Atom Catalysts on Support M1/FeOx for CO Oxidation via Computational Study," ACS Catal. 5, 544-552 (2015). , and featured in .
  • H. Li, L. Li, A. Pedersen, Y. Gao, N. Khetrapal, H. Jonsson, and X. C. Zeng, "Magic-Number Gold Nanoclusters with Diameters from 1 to 3.5 nm: Relative Stability and Catalytic Activity for CO Oxidation," Nano Lett. 15, 682-688 (2015).
  • L. Li and X. C. Zeng, "Direct Simulation Evidence of Generation of Oxygen Vacancies at the Golden Cage Au16 and TiO2 (110) Interface for CO Oxidation," J. Am. Chem. Soc. 136, 15857-15860 (2014).
  • B. Schaefer, R. Pal, N. S. Khetrapal, M. Amsler, A. Sadeghi, V. Blum, X. C. Zeng, S. Goedecker, and L. S. Wang, "Isomerism and Structural Fluxionality in the Au26 and Au26- Nanoclusters," ACS Nano 7, 7413-7422 (2014).
  • W.-H. Zhao, L. Wang, J. Bai, L.-F. Yuan, J. L. Yang, and X. C. Zeng, "Highly Confined Water: Two-Dimensional Ice, Amorphous Ice, and Clathrate Hydrates," Acc. Chem. Res. 47, 2505-2513 (2014).
  • W.-H. Zhao, J. Bai, L.-F. Yuan, J. L. Yang, and X. C. Zeng, "Ferroelectric hexagonal and rhombic monolayer ice phases," Chem. Sci. 5, 1757-1764 (2014).
  • 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. 135, 15549-15558 (2013).
  • L. Li, Y. Gao, H. Li, Y Zhao, Y. Pei, Z. F. Chen, and X. C. Zeng, "CO Oxidation on TiO2 (110) Supported Subnanometer Gold Clusters: Size and Shape Effects," J. Am. Chem. Soc. 135, 19336-19346 (2013).
  • C. Liu, S. Lin, Y. Pei, and X. C. Zeng, "Semiring Chemistry of Au25(SR)18: Fragmentation Pathway and Catalytic Active site," J. Am. Chem. Soc. 135, 18067-18079 (2013).
  • 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. 110, 126101 (2013).
  • N. Arai, K. Yasuoka, T. Koishi, T. Ebisuzaki, and X. C. Zeng, "Understanding Molecular Motor Walking along a Microtubule: A Thermosensitive Asymmetric Brownian Motor Driven by Bubble Formation," J. Am. Chem. Soc. 135, 8616-8624 (2013).
  • [183 Citations] J. Dai and X. C. Zeng, "Bilayer Phosphorene: Effect of Stacking Order on Bandgap and Its Potential Applications in Thin-Film Solar Cells," J. Phys. Chem. Lett. 5, 1289-1293 (2014).
  • T. Kaneko, J. Bai, K. Yasuoka, A. Mitsutake, and X. C. Zeng, "New Computational Approach to Determine Liquid Solid Phase Equilibria of Water Confined to Slit Nanopores," J. Chem. Theory Comput. 9, 3299-3310 (2013).
  • T. Koishi, K. Yasuoka, S. Y. Willow, S. Fujikawa, and X. C. Zeng, "Molecular Insight into Different Denaturing Efficiency of Urea, Guanidinium, and Methanol: A Comparative Simulation Study," J. Chem. Theory Comput. 9, 2540-2551 (2013). .


  • Ruben D. Parra (1999), now an Associate Professor at DePaul University
  • Kwang-Jin Oh (2000), now a Senior Research Scientist at Korea, Institute of Science and Technology Information
  • Tikhon Bykov (2003), now an Assistant Professor at McMurry University (Texas)
  • Satya Bulusu (2007), postdoc (York University, Canada)
  • Wei An (2008), postdoc (University of Alabama)