University of Nebraska-Lincoln
536 Hamilton Hall
Lincoln, NE 68588-0304
National Honors & Awards
Three Most Important Scientific Discoveries (Experimentally Confirmed)
Research activities in our group are mainly focused on three areas: (1) computational and theoretical studies of liquids and confined fluids, water (ice) in particular, and related topics such as interfaces, hydrophobicity, wetting, melting, surface tensions, nucleation, and solvation. (2) Structural evolution of clusters (in particular Au, Si, B and water), and heterogeneous nanocatalysis. (3) Computer-aided design and study of nanostructured materials (in particular, two-dimensional atomic-layer materials).
We employ University of Nebraska-Lincoln Supercomputing facility to carry out virtual experiments and explore behavior of matters under extreme conditions, e.g. under high temperature, high pressure, or in highly confined environments, in which real-world experiments may be impractical or inaccessible. As an example, we have revealed several new forms of ice and silicon, solely based on large-scale computer simulations. Below, we show a snapshot of 2-dimensional "Nebraska Ice"; and a snapshot of 1-dimensional single-walled hexagonal silicon nanotube.
Other research activities in my group include computer-aided molecular and materials design. Below, we show a golden "buckyball" Au16. In short, the only limitation is your imagination!
News Highlights by ACS Chem. Eng. News (8) & by Royal Society of Chemistry Chemistry World (4)
Total Publications (370+)
News Media Featuring Publications (26)
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). JACS Spotlights (7/30/2014) , and JACS Cover (7/30/2014) , highlighted by USTC (7/31/2014), and by UNL Today (8/15/2014).
[16 Citations] J. Bai and X. C. Zeng, "Polymorphism and polyamorphism in bilayer water confined to slit nanopore under high pressure," Proc. Natl. Acad. Sci. USA 109, 21240-21245 (2012). Phys.org (12/12/12) , Lincoln Journal Star (12/13/12) , National Science Foundation, News From the Field, (12/12/12) , UNL Today, Dec. 17, 2012 .
[6 Citations] X. Zhou, G. Liu, K. Yamato, Y. Shen, R. Cheng, X. Wei, W. Bai, Y. Gao, H. Li, Y. Liu, D. M. Czajkowsky, J. Wang, M. J. Dabney, Z. Cai, J. Hu, F. V. Bright, L. He, X. C. Zeng, Z. Shao, and B. Gong. "Self-assembling subnanometer pores with unusual mass-transport properties," Nature Communications 3:1038, doi:10.1038/ncomms1949 (2012). UNL News Release, July 17,2012 , University at Buffalo News, July 17, 2012 ,RSC, July 18, 2012 , National Science Foundation , Bioon (in Chinese) , Argonne National Lab. , DOE Pulse, July 30, 2012 , DOE Office of Science, Aug. 20, 2012 .
[29 Citations] H.-X. Zhao, X.-J. Kong, H. Li, Y.-C. Jin, L. Long, X.C. Zeng, R.-B. Huang, and L.-S. Zheng, "Transition from one-dimensional water to ferroelectric ice within a supramolecular architecture," Proc. Natl. Acad. Sci. USA 108, 3481-3486 (2011). UNL Today, Feb. 17, 2011 , PhysOrg.com, Feb. 25, 2011 , Physics Inventions.com , The Daily Scientist
[22 Citations] J. Bai, C.A. Angell, and X.C. Zeng, "Guest-free monolayer clathrate: coexistence and phase transition between two-dimensional low-density and high-density ice," Proc. Natl. Acad. Sci. USA 107 , 5718-5722 (2010). UNL News Releases, March 25, 2010
[116 Citations] S. Yoo, X.C. Zeng, and S.S. Xantheas, "On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals," J. Chem. Phys. (Communication) 130, 221102 (2009). The Journal of Chemical Physics Editors' Choice for 2009 , DOE PNNL Research Chemical & Materials Sciences Division Highlights .
[122 Citations] T. Koishi, K. Yasuoka, S. Fujikawa, T. Ebisuzaki, and X.C. Zeng, "Coexistence and Transition between Cassie and Wenzel State on Pillared Hydrophobic Surface," Proc. Natl. Acad. Sci. USA 106, 8435-8440 (2009). Omaha KETV 7 News (video) (June 23, 2009) , NSF News From the Field (May 4, 2009) , US News and World Report (May 6, 2009) , The Times of India (May 5, 2009) , Popular Mechanics (May 13, 2009) .
[37 Citations] N. Arai, K. Yasuoka, and X.C. Zeng, "Self-Assembly of Surfactants and Polymorphic Transition in Nanotubes," J. Am. Chem. Soc. 130, 7916-7920 (2008). JACS Select 2008
[83 Citations] J. Bai, J. Wang, and X.C. Zeng, "Multiwalled ice helixes and ice nanotubes," Proc. Natl. Acad. Sci. USA 103, 19664-19667 (2006). Earth & Sky Radio Show , American Scientist (The Magazine of Sigma Xi Scientific Research Society) , Royal Society of Chemistry (England) , Nature May 31, 2007 , Nature Nanotechnology Jan. 5, 2007 , New Scientist Dec. 12, 2006 , The Science Coalition , Science Daily , Lincoln Journal Star - Dec. 13, 2006 , Nanotechnology World , ZDNet , Materials gate , Nano Werk , Mad Cow News Site ,Physorg , Newswise , Azo-nano , Sufficiently advanced , Innovations Report (Germany) , Nanotechwire ,EurekAlert , What's Next In Science & Technology , Cogito.org , CCNews , Abrahadabra , Roland Piquepaille's Technology Trends , Metareligion
[631 Citations] K. Koga, G.T. Gao, H. Tanaka, and X.C. Zeng, "Formation of ordered ice nanotubes inside carbon nanotubes," Nature 412, 802-805 (2001). Reported in UNL 8/22/01 News Release , National Scicence Foundation - Office of Legislative and Public Affairs 11/05/2001 News Media Tip , The HINDU 9/20/2001 (India's National Newspaper) , AScribe 8/23/01 Newswire , Smalltimes News , www.chemweb.com Alchemist ,www.sciencedaily.com , and featured in Aug. 27, 2001 Chem. & Eng. News
[179 Citations] K. Koga, H. Tanaka, and X.C. Zeng, "First-order transition in confined water between high-density liquid and low-density amorphous phases," Nature 408, 564-567 (2000). Reported in UNL Scarlet and Daily Nebraskan,
and featured on www.chemweb.com, www.newswise.com , Sunday Telegraph (London) , Lincoln Journal Star, and also on www.newton.com.tw (Taiwan)
[127 Citations] K. Koga, X.C. Zeng, and H. Tanaka, "Freezing of confined water: A bilayer ice phase in hydrophobic nanopores," Phys. Rev. Lett. 79, 5262-5265 (1997). Featured in May, 1998 The Sciences (www.nyas.org)
Publications on Gold Clusters and Other Nanostructures (13)
S. Chen and X. C. Zeng, "Design of Ferroelectric Organic Molecular Crystals with Ultrahigh Polarization," J. Am. Chem. Soc. 136, 6428-6436 (2014). Chem. Eng. News, April 28, 2014 , JACS Spotlights, April 30, 2014 , UNL Today (April 30, 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). UNL Today (Feb. 28, 2014) , Omaha World Herald (Feb. 27, 2014),Phys. Org. News , and Nanowerk.
[29 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). Chem. & Eng. News, Feb. 11, 2013 .
[32 Citations] L. Wang, B. Liu, H. Li, W. Yang, Y. Ding, S. V. Sinogeikin, Y. Meng, Z. Liu, X. C. Zeng, and W. L. Mao, "Long-Range Ordered Carbon Clusters: A Crystalline Material with Amorphous Building Blocks," Science337, 825-828 (2012). UNL Today, Aug. 17, 2012 , and Phys.Org, Aug. 16, 2012 , Science Perspective, Aug. 17, 2012 .
Y. Gao, N. Shao, R. Zhou, G. Zhang, and X. C. Zeng, "[CTi7+]: Heptacoordinate Carbon Motif?," J. Phys. Chem. Lett. 3, 2264-2268 (2012). Chemistry World, Royal Society of Chemistry, August 14, 2012.
[29 Citations] R. Pal, L.M. Wang, Y. Pei, L. S. Wang, and X. C. Zeng, "Unraveling the mechanisms of O2 activation by size-selected gold clusters: Transition from superoxo to peroxo chemisorption," J. Am. Chem. Soc. 134 , 9438-9445 (2012). Chem. Eng. News, May 28, 2012
[9 Citations] Y. Pei, N. Shao, H. Li, D.-E. Jiang, and X. C. Zeng "Hollow Polyhedral Structures in Small Gold-Sulfide Clusters," ACS Nano 5, 1441-1449 (2011). ACS Chem & Eng News, Feb. 14, 2011 , Xiangtan University News, March 14, 2011
[49 Citations] X. Wu, Y. Pei, and X.C. Zeng, "B2C Graphene, Nanotubes and Nanoribbons," Nano Lett. 9, 1577-1582 (2009). Nature Nanotechnology, March 20, 2009 .
[235 Citations] S. Bulusu, X. Li, L.S. Wang, and X.C. Zeng, "Evidence of hollow golden cages," Proc. Natl. Acad. Sci. USA 103, 8326-8330 (2006). Reported by UNL Press - May 17, 2006 , Omaha World Herald - May 17, 2006 ,New York Times - May 23, 2006 , Nature - May 25, 2006 , Nature Nanotechnology - March 23, 2007 , Chem & Eng. News - May, 17, 2006 , and Seattle Post-Intelligencer - May 16, 2006 , Royal Society of Chemistry (England), CERN (Courier) , Wikipedia , Newswise , High Performance Computing wire , Interest Alert , Engineer online ,Innovations report , Inside BayArea.com , SpaceDaily , Nanotechweb , EurekAlert , Nanotechwire , The NanoTechnology Group Inc , Photonics , AZoNano , Physorg.com , Science Daily , WhatsnextNetwork.com ,Voyle.net , SoftPedia , Free Republic , Netcomposites , YubaNet.com
[193 Citations] B. Kiran, S. Bulusu, H.-J. Zhai, S. Yoo, X.C. Zeng, and L.S. Wang, "Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes, " Proc. Natl. Acad. Sci. USA102, 961-964 (2005). Reported by UNL Press March 22, 2005 , and Daily Nebraskan - March 25, 2005 , and featured by US USDA CSREE Service , by PhysOrg.com , by ChinaInfo , and by High Performance Computing wire.
[112 Citations] J. Bai, X.C. Zeng, H. Tanaka, and J.Y. Zeng, "Metallic single-walled silicon nanotubes," Proc. Natl. Acad. Sci. USA 101, 2664-2668 (2004). Reported in UNL Newspaper - Scarlet . Also featured by Intute Spotlight, by BETTERHUMANS , by NewsWise , by Magazine of American Society ofMechanical Engineers , byMaterialstoday , by SMALL , by Advanced Materials & Processes (ASM Inter national), May 2004 , and byNanonordic .
[125 Citations] B. Gong, H. Zeng, J. Zhu, Y. Han, M. Furukawa, R.D. Parra, A.Y. Kovalevsky, J.L. Mills, E. Skrzypczak-Jankun, S. Martinovic, R.D. Smith, C. Zheng, T. Szyperski, and X.C. Zeng, "Creating Nanocavities of Tunable Sizes: Hollow Helices," Proc. Natl. Acad. Sci. USA 99, 11583-11588 (2002). Featured in Aug. 26, 2002 Chem. & Eng. News; Listed in The 20 Most-Frequently-Read Chemistry in PNAS during September 2002
Recent Publications (15)
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).
J. Dai, X. J. Wu, J. L. Yang, and X. C. Zeng, "AlxC Monolayer Sheets: Two-Dimensional Networks with Planar Tetracoordinate Carbon and Potential Applications as Donor Materials in Solar Cell," J. Phys. Chem. Lett. 5, 2058-2065 (2014).
N. Lu, H. Y. Guo, L. Wang, X. J. Wu, and X. C. Zeng, "Van der Waals trilayers and superlattices: Modification of electronic structures of MoS2 by intercalation," Nanoscale 6, 4566-4571 (2014).
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).
N. Lu, H. Guo, L. Li, J. Dai, L. Wang, W. N. Mei, X. J. Wu, and X. C. Zeng, "MoS2/MX2 heterobilayers: bandgap engineering via tensile strain or external electrical field," Nanoscale 6, 2879-2886 (2014).
J. Dai, X. J. Wu, J. L. Yang, and X. C. Zeng, "Porous Boron Nitride with Tunable Pore Size," J. Phys. Chem. Lett. 5, 393-398 (2014).
N. Arai, K. Yasuoka, and X. C. Zeng, "A vesicle cell under collision with a Janus or homogeneous nanoparticle: translocation dynamics and late-stage morphology," Nanoscale 5, 9089-9100 (2013).
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).