Chancellor′s University & Willa Cather Professor
  • Postdoctoral Fellow,  University of California at Los Angeles (1992-1993)
  • Postdoctoral Fellow,  The University of Chicago (1989-1992)
  • Ph.D.,  The Ohio State University (1989)
  • B.Sc.,  Peking University (1984)
12 Most Important Career Findings & Predictions
  1. The first metal cage molecules in nature (PNAS, 2006)  [experimentally confirmed, 2006]
  2. The first 2D ice -- Bilayer Ice I - (the "Nebraska Ice") (PRL, 1997; Nature, 2000; PNAS, 2019; Nature, 2020) [experimentally confirmed, 2009, 2020]
  3. The first single-walled ice nanotubes - 1D Ice I, II, III (Nature, 2001) [experimentally confirmed, 2002, 2005, 2006]
  4. Prediction of helical "DNA-ice" (PNAS, 2006);  prediction of a "missing" bulk ice phase (high-density ferroelectric ice χ) in the state-of-the-art phase diagram of water (Nature Communications, 2019); prediction of ultra-low density porous ices (EMT, FAU) and WOF ices in the negative pressure region of water phase diagram (PNAS, 2019; PNAS, 2021)
  5. A grand unified model for ligand-covered gold clusters (Nature Communications, 2016; Acc. Chem. Res., 2018)
  6. Development of a universal principle for design of cost-effective single-metal-atom electrocatalysts (Nature Catalysis, 2018)
  7. Prediction of existence of low-density and high-density liquid water inside isolated carbon nanotube at 280 K (PNAS, 2017) and inside nano-slit (PNAS, 2018)
  8. Prediction of the first 2D ice clathrate, polymorphism of 2D bilayer ice (PNAS, 2010; PNAS 2012, PNAS 2018), and unexpected phase behavior of 2D NaCl solution (Nature Communications, 2021).
  9. A new amino-acid hydrophobicity scale based on contact angle of water nanodroplet (PNAS, 2016) (Wikipedia); prediction of the "topological wetting states" for water droplets on superhydrophilic surfaces with closed loop structures (JACS, 2020).
  10. Prediction of two lead-free all-inorganic perovskites for solar cells (CsGe0.5Sn0.5I3; JACS, 2017); (Cs2TiI6; ACS Energy Lett., 2018) [experimentally confirmed;  Patent Publication (WO 2019/067900 A1) ]
  11. Prediction of 2D χ3-borophene (ACS Nano, 2012) [experimentally confirmed, 2016]; a new 2D  monolayer TiS3 with a direct band gap (~1 eV) (Angewandte, 2015) [experimentally confirmed, 2015, 2016];  2D graphene nanobuds (Nano Letters, 2009); 2D phosphorene polymorphs, 2D ferroelectric, ferroelastic & multiferroic materials (Nano Letters, 2015, 2016, 2016); 2D semiconductors: Al2C, CaP3, P3Cl2  (J. Phys. Chem. Lett., 2016, 2018); GeP3, AuGaS2 (ACS Appl. Mater. Interface, 2018); CuS2 (Nanoscale Horizons, 2019); 2D Perovskites (Adv. Energy Mater., 2017).
  12. Prediction of the first planar pentacoordinate carbon species CAl5+ as the global minimum (JACS, 2008) (Texas Carbon)

Journal Covers (33)


Research Highlights

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.

Figure 1
Figure 1. "Nebraska Ice" -- Bilayer Ice I. Each layer resembles the hexagonal structure of a graphene sheet ("Nebraska" means "Flat Water" according to Oto Indian Word).
Figure 2
Figure 2. 1D 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 (for the New York Times). In short, the only limitation is our imagination!

Figure 3
News Media Featuring Publications (43)    (* corresponding author)
I. Publications on Interfacial Water/Ice, Chemistry at Water Surfaces (26/43)
  1. [180 Citations] W. H. Xu, H. Zheng, Y. Liu, X. F. Zhou, C. Zhang, Y. Song, X. Deng, M. Leung, Z. Yang, R. X. Xu, Z. L. Wang*, X. C. Zeng*, and Z. K. Wang*, "A droplet-based electricity generator with high instantaneous power density," Nature 578, 392-396 (2020). Nebraska Today, Feb. 11, 2020, Science Daily, Feb. 5, 2020 , Institution of Mechanical Engineers, Feb. 6, 2020 , Siliconrepublic, Feb. 6, 2020 , TechXplore, Feb. 5, 2020 , Smart Water Magazine, Feb. 7, 2020 ,, Feb. 7, 2020 .
  2. [45 Citations] R. Ma, D. Cao, C. Q. Zhu, Y. Tian, J. Peng, J. Guo, J. Chen, X.-Z. Li, J. S. Francisco, X. C. Zeng*, L.-M. Xu*, E.-G. Wang*, and Y. Jiang*, "Atomic imaging of edge structure and growth of a two-dimensional hexagonal ice," Nature 577, 60-63 (2020). Nebraska Today, Jan. 2, 2020 PhysicsWorld, Jan. 14, 2020, Penn Today, Jan. 1, 2020 Nature Chemistry, Jan. 20,, Jan. 2, 2020,, Jan. 2, 2020, Zhishe, Jan. 2, 2020
  3. L. W. Li, J. Zhong, Y. Yan, J. Zhang*, J. F. Xu*, J. S. Francisco*, and X. C. Zeng*, "Unraveling nucleation pathway in methane clathrate formation," Proc. Natl. Acad. Sci. USA 117, 24701-24708 (2020).  Nanoer, Sept. 23, 2020
  4. Y. Hong, J. C. Zhang, C. Q. Zhu*, X. C. Zeng*, and J. S. Francisco, "Water desalination through rim functionalized carbon nanotubes," Journal of  Materials Chemistry A 7, 3583-3591 (2019). Front Cover, Feb. 19, 2019 , Nebraska Today, Feb. 12, 2019 , Phys.Org, Feb. 12, 2019 , Smart Water Magazine, Feb. 12, 2019
  5. W. D. Zhu, Y. Y. Huang, C. Q. Zhu, H. H. Wu, L. Wang, J. Bai, J. L. Yang, J. S. Francisco, J. J. Zhao*, L. F. Yuan*, and X. C. Zeng*, "Room temperature electrofreezing of water yields a missing dense ice phase in the phase diagram," Nature Communications 10:1925 (2019).    Materials & Testing, April 29, 2019
  6. [42 Citations] H. Li, J. Zhong, H. Vehkamaki, T. Kurten, W. Wang, M. F. Ge, S. Zhang, Z. S. Li, X. H. Zhang*, J. S. Francisco*, and X. C. Zeng*, "Self-Catalytic Reaction of SO3 and NH3 To Produce Sulfamic Acid and Its Implication to Atmospheric Particle Formation," J. Am. Chem. Soc. 140, 11020-11028 (2018). Research Nebraska, 2018.
  7. [53 Citations] J. Liu, C. Q. Zhu, K. Liu, Y. Jiang, Y. Song, J. S. Francisco*, X. C. Zeng*, and J. J. Wang*, "Distinct ice patterns on solid surfaces with various wettabilities," Proc. Natl. Acad. Sci. USA 114, 11285-11290 (2017).  Nature Highlight (Oct. 9, 2017),  Nebraska Today (Oct. 18, 2017),  Omaha KETV 7 Evening News (Dec. 20, 2017), Lincoln Journal Star (front-page report, Jan. 24, 2018), TECH BEAT, Feb. 18, 2018.
  8. [41 Citations] S. W. Wu, C. Q. Zhu, Z. He, H. Xue, Q. Fan, Y. Song, J. S. Francisco, and X. C. Zeng*, and J. J. Wang*, "Ion-specific ice recrystallization provides a facile approach for the fabrication of porous materials," Nature Communications 8, 15154 (2017). Nebraska Today, May 3, 2017, Phys. Org., May 3, 2017.
  9. [31 Citations] K. Nomura, T. Kaneko, J. Bai, J. S. Francisco*, K. Yasuoka*, and X. C. Zeng*, "Evidence of Low-Density and High-Density Liquid Phases and Isochore End Point for Water Confined to Carbon Nanotube," Proc. Natl. Acad. Sci. USA 114, 4066-4071 (2017). Nebraska Today, April 3, 2017, Phys. Org., April 4, 2017.
  10. 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). UNL News, April 12, 2016, Latest News Space, Apr. 13, 2016
  11. [72 Citations] 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," Science Advances  2, e1501010 (2016). UNL News, February 12, 2016, Phys.Org, Feb. 12, 2016, Cosmos Magazine, Feb. 15, 2016, Science alert, Feb. 15, 2016, Technology Grip, Feb. 15, 2016,, Feb. 15, 2016.
  12. [67 Citations] 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). Featured in February, 8, 2016 Chem & Eng News.
  13. [28 Citations] 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). UNL Today, Aug. 28, 2015, Phys.Org (Aug. 25, 2015).
  14. [28 Citations] 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) ,  and by UNL Today (8/15/2014).
  15. [119 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). (12/12/12) Lincoln Journal Star (12/13/12) National Science Foundation, News From the Field, (12/12/12) UNL Today, Dec. 17, 2012 .
  16. [120 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 (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 .
  17. [80 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, Feb. 25, 2011 , , The Daily Scientist
  18. [73 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
  19. [217 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 .
  20. [385 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) .
  21. [97 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). 
  22. [160 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 , CCNews , Abrahadabra , Roland Piquepaille's Technology Trends Metareligion
  23. [1072 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 Alchemist , , and featured in Aug. 27, 2001 Chem. & Eng. News 
  24. [332 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 Sunday Telegraph (London) Lincoln Journal Star, and also on (Taiwan)
  25. [205 Citations] K. Koga, X.C. Zeng, and H. Tanaka, "Freezing of confined water: A bilayer ice phase in hydrophobic nanopores," Physical Review Letters 79, 5262-5265 (1997). Featured in May, 1998 The Sciences (
  26. K. Koga and X.C. Zeng, "Scanning Motions of an Atomic Force Microscope Tip in Water," Physical Review Letters 79853 (1997). Featured in Photonic Spectra.

II. Publications on Gold Clusters & Heterogeneous Catalysis (17/43)
  1. [425 Citations] H. X. Xu, D. J. Cheng*, D. P. Cao*, and X. C. Zeng*, "A universal principle for a rational design of single-atom electrocatalysts," Nature Catalysis 1, 339-348 (2018). Nebraska Today, May 15, 2018;  Nature Catalysis News, May, 2018; Chemical & Engineering News, May 7, 2018
  2. [81 Citations] W. W. Xu, B. Zhu, X. C. Zeng*, Y. Gao*, "A grand unified model for liganded gold clusters," Nature Communications  7, 13574 (2016).  Nebraska Today, Dec. 13, 2016;, Dec. 14, 2016 . .
  3. [226 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, 7682-7686 (2015). UNL Today, June 23, 2015, Popular Mechanics, July 6, 2015.
  4. [36 Citations] W. W. Xu, Y. Gao*, and X. C. Zeng*, "Unraveling structures of protection ligands on gold nanoparticle Au68(SH)32," Science Advances  1, e1400211 (2015). Chem & Eng News, April 27, 2015, ScienceDaily, April 28, 2015, Phys.Org, UNL Today, April 27, 2015, WEB, BEFORE IT'S News.
  5. [30 Citations] 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)
  6. [14 Citations] R. Zhou, B. Qu, J. Dai, and X. C. Zeng*, "Unraveling Crystalline Structure of High-Pressure Phase of Silicon Carbonate," Physiscal Review X 4, 011030 (2014). UNL Today (Feb. 28, 2014) Omaha World Herald (Feb. 27, 2014),Phys. Org. News , and Nanowerk.
  7. [153 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 .
  8. [139 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," Science 337, 825-828 (2012). UNL Today, Aug. 17, 2012 , and Phys.Org, Aug. 16, 2012 Science Perspective, Aug. 17, 2012 .
  9. [18 Citations] 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.
  10. [118 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
  11. [29 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
  12. [133 Citations] X. Wu, Y. Pei, and X.C. Zeng*, "B2C Graphene, Nanotubes and Nanoribbons," Nano Letters 9, 1577-1582 (2009). Nature Nanotechnology, March 20, 2009 .
  13. [380 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 SpaceDaily Nanotechweb EurekAlert Nanotechwire The NanoTechnology Group Inc Photonics AZoNano Science Daily , SoftPedia Free Republic Netcomposites
  14. [461 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 ,  and by High Performance Computing wire.
  15. [147 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 .
  16. [149 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
  17. [173 Citations] J. Zhu, R.D. Parra, H. Zeng, E. Skrzypczak-Jankun, X.C. Zeng, and B. Gong, "A New Class of Folding Oligomers: Crescent Oligoamides," J. Am. Chem. Soc. 122, 4219-4220 (2000). Featured in May 1, 2000 Chem. & Eng. News  

Other Recent Publications (60)
  1. J. Jiang, Y. R. Gao, W. D. Zhu, Y. Liu, C. Q. Zhu*, J. S. Francisco*, X. C. Zeng*, "First-Principles Molecular Dynamics Simulations of the Spontaneous Freezing Transition of 2D Water in a Nanoslit," Journal of the American Chemical Society 143, 8177-8183 (2021).
  2. W. H. Zhao, Y. Sun, W. D. Zhu, J. Jiang, X. R. Zhao, D. D. Lin, W. W. Xu, X. M. Duan, J. S. Francisco*, X. C. Zeng*, "Two-dimensional monolayer salt nanostructures can spontaneously aggregate rather than dissolve in dilute aqueous solutions," Nature Communications 12, 5602 (2021).  Featured in Nebraska Today (Oct. 1, 2021)
  3. Y. Liu, W. D. Zhu, J.  Jiang, C. Q. Zhu, C. Liu, B. Slater, L. Ojamae, J. S. Francisco*, X. C. Zeng*, "Formation of porous ice frameworks at room temperature," Proc. Natl. Acad. Sci. USA 118, e2104442118 (2021).
  4. Y. R. Gao, C. Q. Zhu, C. Zuhlke, D. Alexander, J. S. Francisco*, and X. C. Zeng*, "Turning a Superhydrophilic Surface Weakly Hydrophilic: Topological Wetting States," Journal of the American Chemical Society 142, 18491-18502 (2020).
  5. F. Wang, J. Ma, S. Xin, Q. Wang, J. Xu, C. B. Zhang*, H. He, and X. C. Zeng*, "Resolving the puzzle of single-atom silver dispersion on nano-sized γ-Al2O3 surface for high catalytic performance," Nature Communications 11, 529 (2020).
  6. H. S. Huang, J. Zhong, X. Tan, X. Guo, B. Yuan, Y. Lin, J. S. Francisco*, and X. C. Zeng*, "New Insights into the Stability of Anhydrous 2H‑Imidazolium Fluoride and its High Dissolution Capability toward a Strongly Hydrogen-Bonded Compound," J. Am. Chem. Soc. 142, 10314-10318 (2020).
  7. J. Zhong, C. L. Wang*, X. C. Zeng*, and J. S. Francisco*, "Heterogeneous Reactions of SO3 on Ice: An Overlooked Sink for SO3 Depletion," J. Am. Chem. Soc. 142, 2150-2154 (2020)
  8. J. R. Yang, L. Li, S. X. Wang, H. Li, J. S. Francisco*, X. C. Zeng*, and Y. Gao*, "Unraveling a New Chemical Mechanism of Missing Sulfate Formation in Aerosol Haze: Gaseous NO2 with Aqueous HSO3-/SO32-." J. Am. Chem. Soc. 141, 19312-19320 (2019).
  9. L. Liu, J. Zhong, H. Vehkamaki, T. Kurten, L. Du, X. H. Zhang*, J. S. Francisco*, and X. C. Zeng*, "Unexpected quenching effect on new particle formation from the atmospheric reaction of methanol with SO3," Proc. Natl. Acad. Sci. USA 116, 24966-24971 (2019).

  10. X. Ao, W. Zhang, Z. Li, J.-G. Li, L. Soule, X. Huang*, W.-H. Chiang, H. M. Chen, C. D. Wang*, M. L. Liu, and X. C. Zeng*, "Markedly Enhanced Oxygen Reduction Activity of Single-Atom Fe Catalysts via Integration with Fe Nanoclusters," ACS Nano 13, 11853-11862 (2019).
  11. L. Li, M. H. Wu*, and X. C. Zeng*, "Facile and Versatile Functionalization of Two-Dimensional Carbon Nitrides by Design: Magnetism/Multiferroicity, Valleytronics, and Photovoltaics," Advanced Functional Materials 29, 1905752 (2019).
  12. Y. Guo, Q. S. Wu, Y. Li, N. Lu, K. K. Mao, Y. Bai, J. J. Zhao, J. L. Wang*, and X. C. Zeng*, "Copper(I) sulfide: a two-dimensional semiconductor with superior oxidation resistance and high carrier mobility," Nanoscale Horizons 4, 223-230 (2019).
  13. L. Ma, Y. L. Jia, S. Ducharme, J. L. Wang, and X. C. Zeng*, "Diisopropylammonium Bromide Based Two-Dimensional Ferroelectric Monolayer Molecular Crystal with Large In-Plane Spontaneous Polarization," J. Am. Chem. Soc. 141, 1452-1456 (2019).
  14. H. S. Huang, J. Zhong, L. Ma, L. P. Lv, J. S. Francisco*, and X. C. Zeng*, "Reconciling the Debate on the Existence of Pentazole HN5 in the Pentazolate Salt of (N5)6(H3O)3(NH4)4Cl," J. Am. Chem. Soc. 141, 2984-2989 (2019).
  15. Q. Yang, T. Zhong, Z. Tu, L. Zhu, M. H. Wu*, and X. C. Zeng*, "Design of Single-Molecule Multiferroics for Efficient Ultrahigh-Density Nonvolatile Memories," Advanced Science 6, 1801572 (2019).
  16. M.-Z. Wang, H.-J. Feng*, C.-X. Qian, J. He, J. Feng, Y.-H. Cao, K. Yang, Z.-Y. Deng, Z. Yang, X. Yao, J. P. Zhou, S. Z. Liu*, and X. C. Zeng*, "PbTiO3 as Electron-Selective Layer for High-Efficiency Perovskite Solar Cells: Enhanced Electron Extraction via Tunable Ferroelectric Polarization," Advanced Functional Materials 9, 1806427 (2019).
  17. Y. Yang, H. X. Xu, D. P. Cao*, X. C. Zeng*, and D. J. Cheng*, "Hydrogen Production via Efficient Formic Acid Decomposition: Engineering the Surface Structure of Pd-Based Alloy Catalysts by Design," ACS Catalysis 9, 781-790 (2019).
  18. Y. Qing, H. H. Wu, L. A. Zhang, X. Zhou, Y. Bu, W. Zhang, F. Chu, Y. Li, Y. Kong, Q. B. Zhang*, D. Ding, Y. Tao, Y. Li, M. L. Liu*, and X. C. Zeng*, "Aluminum and Nitrogen Codoped Graphene: Highly Active and Durable Electrocatalyst for Oxygen Reduction Reaction," ACS Catalysis 9, 610-619 (2019).
  19. J. Bai, J. S. Francisco*, and X. C. Zeng*, "Two-dimensional dry ices with rich polymorphic and polyamorphic phase behavior," Proc. Natl. Acad. Sci. USA 115, 10263-10268 (2018).
  20. L. Zhao, H. H. Wu, C. Yang, Q. B. Zhang*, G. Zhong, Z. Zheng, H. Chen, J. Wang, K. He, B. L. Wang, T. Zhu, X. C. Zeng*, M. L. Liu* and M.-S. Wang, "Mechanistic Origin of the High Performance of Yolk@Shell Bi2S3@N-Doped Carbon Nanowire Electrodes," ACS Nano 12, 12597-12611 (2018).
  21. W. W. Xu, X. C. Zeng, and Y. Gao, "Application of Electronic Counting Rules for Ligand-Protected Gold Nanoclusters," Accounts of Chemical Research 51, 2739-2747 (2018).
  22. M. G. Ju, J. Dai, L. Ma, Y. Y. Zhou, and X. C. Zeng*, "Zero-Dimensional Organic-Inorganic Perovskite Variant: Transition between Molecular and Solid Crystal," J. Am. Chem. Soc. 140, 10456-10463 (2018).
  23. H. X. Xu, D. J. Cheng*, Y. Gao*, and X. C. Zeng*, "Assessment of Catalytic Activities of Gold Nanoclusters with Simple Structure Descriptors," ACS Catalysis 8, 9702-9710 (2018).
  24. L. Li, Z. Duan, H. Li, C. Q. 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. USA 115, 7236-7241 (2018).
  25. M. G. Ju, M. Chen, Y. Y. Zhou*, J. Dai, L. Ma, N. P. Padture*, and X. C. Zeng*, "Toward Eco-friendly and Stable Perovskite Materials for Photovoltaics," Joule 2, 1231-1241 (2018).
  26. Q. S. Wu, Y. Zhang, Q. Zhou, J. L. Wang*, X. C. Zeng*, "Transition-Metal Dihydride Monolayers: A New Family of Two-Dimensional Ferromagnetic Materials with Intrinsic Room-Temperature Half-Metallicity," J. Phys. Chem. lett. 9, 4260-4266 (2018).
  27. C. Ge, C. Q. Zhu, J. S. Francisco*, X. C. Zeng*, and J. Wang*, "A molecular perspective for global modeling of upper atmospheric NH3 from freezing clouds," Proc. Natl. Acad. Sci. USA115, 6147-6152 (2018).
  28. M. Kumar, H. Li, X. H. Zhang, X. C. Zeng*, and J. S. Francisco*, "Nitric Acid-Amine Chemistry in the Gas Phase and at the Air-Water Interface," J. Am. Chem. Soc. 140, 6456-6466 (2018).
  29.  J. Zhong, M. Kumar, J. S. Francisco*, and X. C. Zeng*, "Insight into Chemistry on Cloud/Aerosol Water Surfaces," Accounts of Chemical Research 51, 1229-1237 (2018).
  30. T. Kaneko, J. Bai, T. Akimoto, J. S. Francisco*, K. Yasuoka, and X. C. Zeng*, "Phase behaviors of deeply supercooled bilayer water unseen in bulk water," Proc. Natl. Acad. Sci. USA 115, 4839-4844 (2018).
  31. [110 Citations] M. G. Ju, M. Chen, Y. Y. Zhou*, H. F. Garces, J. Dai, L. Ma, N. P. Padture*, X. C. Zeng*, "Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications," ACS Energy Letters 3, 297-304 (2018).
  32. N. Lu, Z. W. Zhuo, H. Y. Guo, P. Wu, W. Fa, X. J. Wu, and X. C. Zeng*, "CaP3: A New Two-Dimensional Functional Material with Desirable Band Gap and Ultrahigh Carrier Mobility," J. Phys. Chem. Lett. 9, 1728-1733 (2018).
  33. M. Kumar, J. Zhong, X. C. Zeng*, and J. S. Francisco*, "Reaction of Criegee Intermediate with Nitric Acid at the Air-Water Interface," J. Am. Chem. Soc.140, 4913-4921 (2018).
  34. R. L. Zhou, B. Y. Qu, D. D. Li, X. R. Sun, and X. C. Zeng*, "Anatase (101) Reconstructed Surface with Novel Functionalities: Desired Bandgap for Visible Light Absorption and High Chemical Reactivity," Advanced Functional Materials 28, 1705529 (2018).
  35. J. Zhong, C. Q. Zhu, L. Li, G. L. Richmond*, J. S. Francisco*, and X. C. Zeng*, "Interaction of SO2 with the Surface of a Water Nanodroplet," J. Am. Chem. Soc. 139, 17168-17174 (2017).
  36. Q. S. Wu, W. W. Xu, B. Y. Qu, L. Ma, X. Niu, J. L. Wang*, and X. C. Zeng*, "Au6S2 monolayer sheets: metallic and semiconducting polymorphs," Materials Horizons 4, 1085-1091 (2017). Inside Back Cover (Oct. 30, 2017).
  37. M. H. Wu* and X. C. Zeng*, "Bismuth Oxychalcogenides: A New Class of Ferroelectric/Ferroelastic Materials with Ultra High Mobility," Nano Letters 17, 6309-6314 (2017).
  38. M. Kumar, J. Zhong, J. S. Francisco*, and X. C. Zeng*, "Criegee intermediate-hydrogen sulfide chemistry at the air/water interface," Chemical Science 8, 5385-5391 (2017).
  39. C. Ling, L. Shi, Y. Outang, X. C. Zeng*, and J. L. Wang*, "Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting," Nano Letters 17, 5133-5139 (2017).
  40. M. G. Ju, J. Dai, L. Ma, and X. C. Zeng*, "Perovskite Chalcogenides with Optimal Bandgap and Desired Optical Absorption for Photovoltaic Devices," Advanced Energy Materials 7, 1700216 (2017).
  41. J. Zhong, M. Kumar, C. Q. Zhu, J. S. Francisco*, and X. C. Zeng*, "Surprising Stability of Larger Criegee Intermediates on Aqueous Interfaces," Angew. Chem. Int. Ed. 56, 7740-7744 (2017).
  42. [100 Citations] M. G. Ju, J. Dai, L. Ma, and X. C. Zeng*, "Lead-Free Mixed Tin and Germanium Perovskites for Photovoltaic Application," J. Am. Chem. Soc. 139, 8038-8043 (2017).
  43. L. Ma, J. Dai, and X. C. Zeng*, "Two-Dimensional Single-Layer Organic-Inorganic Hybrid Perovskite Semiconductors," Advanced Energy Materials 7, 1601731 (2017). Journal Cover (April 5, 2017) , Wiley Materials Views (March 13, 2017)
  44. L. Ma and X. C. Zeng*, "Catalytic Directional Cutting of Hexagonal Boron Nitride: The Roles of Interface and Etching Agents," Nano Letters 17, 3208-3214 (2017).
  45. F. Ceballos, M. G. Ju, S. D. Lane, X. C. Zeng*, and H. Zhao*, "Highly Efficient and Anomalous Charge Transfer in van der Waals Trilayer Semiconductors," Nano Letters 17, 1623-1628 (2017). Kansas University Today (March, 14, 2017)
  46. M. Z. Bellus, M. Li, S. D. Lane, F. Ceballos, Q. Cui, X. C. Zeng*, and H. Zhao*, "Type-I an der Waals heterostructure formed by MoS2 and Re2 monolayers," Nanoscale Horizons 2, 31-36 (2017). Journal Cover (Jan. 1, 2017), Nebraska Today, Jan. 20, 2017.
  47. C. Q. Zhu, Y. R. Gao, H. Li, S. Meng, L. Li, J. S. Francisco*, and X. C. 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 113, 12946-12951 (2016).  New Amino-Acid Hydrophobicity Scale based on Contact Angle of Water Nanodroplet (Wikipedia). Nebraska Today, Dec. 13, 2016. XMOL highlight, Dec. 22, 2016
  48. M. H. Wu* and X. C. Zeng*, "Intrinsic Ferroelasticity and/or Multiferroicity in Two-Dimensional Phosphorene and Phosphorene Analogues,"Nano Letters 16, 3236-3241 (2016). 
  49. 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 Letters 16, 7309-7315 (2016).
  50. S. Pande, W. Huang, N. Shao, L.-M. Wang, N. Khetrapal, W. N. Mei, T. Jian, L. S. Wang*, and X. C. Zeng*, "Structural Evolution of Core Shell Gold Nanoclusters: Au-n (n = 42-50)," ACS Nano 10, 10013-10022 (2016).
  51. 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).
  52. 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). Nebraska Today, Sept. 22, 2016
  53. 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).
  54. 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).
  55. 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," Advanced Science, 1500290 (2015).  Inside Cover, Dec. 15, 2015
  56. [223 Citations] 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 Letters 15, 3557-3562 (2015).
  57. [156 Citations] 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 Catalysis  5, 544-552 (2015). Cover in ACS Catalysis, February 6, 2015, and featured in UNL Today, February 27, 2015
  58. [87 Citations] 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 Letters 15, 682-688 (2015).
  59. [86 Citations] 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," Accounts of Chemical Research 47, 2505-2513 (2014).
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