University of Nebraska-Lincoln
608 Hamilton Hall
Lincoln, NE 68588-0304
- Department of Chemical & Biomolecular Engineering (AIChE Member)
- Department of Mechanical & Materials Engineering (MRS Member)
- Department of Physics (since 1998) (APS Fellow)
News Highlights by ACS Chemical & Engineering News (11)
- C&EN May 7, 2018
- C&EN February 8, 2016
- C&EN April 27, 2015
- C&EN April 28, 2014
- C&EN February 11, 2013
- C&EN August 20, 2012
- C&EN May 28, 2012
- C&EN February 14, 2011
- C&EN May 22, 2006
- C&EN August 27, 2001
- C&EN May 1, 2000
News Highlights by RSC Chemistry World (4)
- Chemistry World June 2014
- Chemistry World October 2012
- Chemistry World December 2006
- Chemistry World May 2005
Zeng Research Group
Editor & Editorial Board
- Postdoctoral Fellow, Physical Chemistry, University of California at Los Angeles (1992-1993) [mentors: Prof. Daniel Kivelson, Prof. Howard Reiss]
- Postdoctoral Fellow, Physical Chemistry, The University of Chicago (1989-1992) [mentor: Prof. David W. Oxtoby]
- Ph.D., Condensed Matter Physics (via CUSPEA Program), The Ohio State University (1989) [adviser: Prof. David G. Stroud]
- B.Sc., Physics, Peking University (1984)
National Honors & Awards
- US Guggenheim Fellow (2004)
- American Physical Society (APS) Fellow (2005)
- American Association for the Advancement of Science (AAAS) Fellow (2007)
- American Chemical Society Midwest Award for Chemist of the Year (2011)
- Fellow of Royal Society of Chemistry (2013)
- Royal Society of Chemistry Surfaces & Interfaces Award (2017); RSC News; UNL News; RSC News (Chinese Version); Peking University News
12 Most Important Career Discoveries
- The first metal cage molecules in nature (PNAS, 2006) [experimentally confirmed, 2006]
- The first 2D ice -- Bilayer Ice I - (the "Nebraska Ice") (Nature, 2000) [experimentally confirmed, 2009, 2016]
- The first single-walled ice nanotubes - 1D Ice I, II, III (Nature, 2001) [experimentally confirmed, 2002, 2005, 2006]
- A grand unified model for ligand-covered gold clusters (Nature Communications, 2016; Acc. Chem. Res., 2018)
- Prediction of helical "DNA-ice" (PNAS, 2006)
- Development of a universal principle for design of cost-effective single-metal-atom electrocatalysts (Nature Catalysis, 2018)
- 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)
- Prediction of the first 2D ice clathrate, and polymorphism of 2D bilayer ice (PNAS, 2010; PNAS 2012, PNAS 2018)
- A new amino-acid hydrophobicity scale based on contact angle of water nanodroplet (PNAS, 2016) (Wikipedia)
- Prediction of two lead-free all-inorganic perovskites for solar cells (CsGe0.5Sn0.5I3; JACS, 2017); (Cs2TiI6; ACS Energy Lett., 2018) [experimentally confirmed; Patent pending for both]
- 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).
- Prediction of the first planar pentacoordinate carbon species CAl5+ as the global minimum (JACS, 2008) (Texas Carbon)
Current Research ActivitiesThree areas - with broader impacts to (1) Surface/Interface Science, (2) Energy Science, (3) Materials Science:
- Air/Water Interfaces, Interfacial Water/Ice, Superhyodrophobic Surfaces (160+ Publications)
- Inorganic Clusters and Heterogeneous Catalysis (140+ Publications)
- Materials and Nano Science (170+ Publications) -- Computer-aided design of low-dimensional materials and materials for solar cells (e.g., 2D materials, perovskites).
Journal Covers (29)
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 (for the New York Times). In short, the only limitation is our imagination!
News Media Featuring Publications (38)
I. Publications on Interfacial Water/Ice, Chemistry at Water Surfaces (21/38)
- 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). NSFC News (Sept. 3, 2018)
- 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.
- 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.
- 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. Latest Technology, April 5, 2017 .
- 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, A Window to University in China, Apr. 28, 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," 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, Sci-News.com, Feb. 15, 2016, ScienceNet.cn, Feb. 19, 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). Featured in February, 8, 2016 Chem. & Eng. News, USTC News, Feb. 9, 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). UNL Today, Aug. 28, 2015, Phys.Org (Aug. 25, 2015), Chinese Academy of Sciences.
- 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).
- [60 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 .
- [82 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 .
- [69 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 , , The Daily Scientist
- [52 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
- [174 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 .
- [243 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) .
- [74 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
- [133 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
- [850 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
- [251 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)
- [171 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 (www.nyas.org)
- [19 Citations] K. Koga and X.C. Zeng, "Scanning Motions of an Atomic Force Microscope Tip in Water," Physical Review Letters 79, 853 (1997). Featured in Photonic Spectra.
II. Publications on Gold Clusters & Heterogeneous Catalysis (17/38)
- 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, 2017
- 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; USTC Collaborative Inovation Center News, Dec. 8, 2016. X-MOL highlight, Dec. 21, 2016.
- [75 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). UNL Today, June 23, 2015, Popular Mechanics, July 6, 2015.
- 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 TECHKING.com, BEFORE IT'S News.
- 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," Physiscal Review X 4, 011030 (2014). UNL Today (Feb. 28, 2014) , Omaha World Herald (Feb. 27, 2014),Phys. Org. News , and Nanowerk.
- [103 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 .
- [65 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 .
- 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.
- [74 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
- [18 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
- [93 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 .
- [311 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
- [315 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.
- [133 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 .
- [141 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
- [146 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 (58)
- 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 Horiz. 4, 223-230 (2019).
- 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," Adv. Sci. 6, 1801572 (2019).
- 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," Adv. Func. Mater. 9, 1806427 (2019).
- 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 Catal. 9, 781-790 (2019).
- 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 Catal. 9, 610-619 (2019).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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).
- 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 (China; March, 13, 2017)
- 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).
- 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)
- 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.
- 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
- 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). Huazhong Univ. Sci. Tech. News (May 10, 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 Letters 16, 7309-7315 (2016).
- 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).
- 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). X-MOL highlights, Dec. 16, 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). Nebraska Today, Sept. 22, 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," Advanced Science, 1500290 (2015). Materials View China, Nov. 5, 2015, Inside Cover, Dec. 15, 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," Chemistry of Materials 27, 4839-4847 (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 Letters 15, 3557-3562 (2015). Huazhong Univ. Sci. Tech. News, April 17, 2015
- B. Qu, B. Zhang, L. Wang, R. Zhou*, and X. C. Zeng*, "Mechanistic Study of the Persistent Luminescence of CaAl2O4:Eu,Nd," Chemistry of Materials 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 Catalysis 5, 544-552 (2015). Cover in ACS Catalysis, February 6, 2015, and featured in UNL Today, February 27, 2015
- 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).
- 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," Accounts of Chemical Research 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," Chemical Science 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).
- 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).
- [462 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).