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Houlong Zhuang

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Asst Professor
Faculty, TEMPE Campus, Mailcode 6106

Houlong Zhuang obtained his Ph.D. in materials science and engineering at Cornell University in 2014 under the supervision of Prof. Richard G. Hennig (now at the University of Florida). He worked as a postdoctoral researcher at Oak Ridge National Laboratory from 2014-2015 with Drs. Paul Kent, Valentino Cooper, and Panchapakesan Ganesh, and as a postdoctoral fellow at Princeton University from 2015-2017 with Dean Emily Carter. He was trained as a theoretical and computational materials scientist in various fields of materials science and engineering, especially in energy-related areas including catalysis, lightweight metal alloys, two-dimensional materials, and solid/liquid interfaces. His research experience has led to more than 50 peer-reviewed papers, with publications in journals such as Physical Review Materials, Physical Review Applied, Chemistry of Materials, and Advanced Science. According to Google Scholar, his publications have been cited more than 2600 times so far. 


Ph.D. and M.S.  Materials Science and Engineering, Cornell University

                            Minor: Applied Engineering Physics

M.Phil. Mechanical Engineering, The University of Hong Kong (China)

B.Eng. Materials Science and Engineering, Hunan University (China)

Research Interests

Machine learning in materials science, computational design of metal alloys, single-atom catalysts, two-dimensional materials

Research Group

PhD students:

Lei Liu (Fall 2017)

Arvind Ramachandran (Fall 2017, co-advise with Dr. Klaus Lackner)

Duo Wang (Fall 2018)

Master students:

Wenjiang Huang (Spring 2018)

Undergraduate (FURI) students:

Immanuella Kankam (Spring 2018)

Pedro Martin (Spring 2018)


61. PtP2: An example of exploring the hidden Cairo tessellation in the pyrite structure for discovering novel two-dimensional materials.

    L. Liu and H. L. Zhuang


60. Encoding quantum mechanics into pentagonal geometries for discovering novel two-dimensional materials.

    L. Liu, I. Kankam, and H. L. Zhuang


59. Can an element form a two-dimensional nanosheet of type 15 pentagons?

    L. Liu, I. Kankam, and H. L. Zhuang

    Computational Materials Science, 154, 37 (2018). [doi: 10.1016/j.commatsci.2018.07.031]

58. High-throughput functionalization of single-layer electride Ca2N.

     L. Liu and H. L. Zhuang

     Materials Research Express, 5, 076306 (2018). [doi:10.1088/2053-1591/aad024]

57. Tunable phase transition in single-layer TiSe2 via electric field.

      L. Liu and H. L. Zhuang

      Journal of Solid State Chemistry, 262, 309 (2018). [doi:10.1016/j.jssc.2018.03.034]

56. Machine learning for phase selection in multiprincipal element alloys.

     N. Islam, W. Huang, and H. L. Zhuang

     Computational Materials Science, 150, 230 (2018). [doi:10.1016/j.commatsci.2018.04.003]

55. Anomalous isoelectronic chalcogen rejection in 2D anisotropic vdW TiS3(1-x)Se3x trichalcogenides.

     A. Agarwal, Y. Qin, B. Chen, M. Blei, K. Wu, L. Liu, Y. Shen, D. Wright, M. D. Green, H. L. Zhuang, and S. Tongay

     Nanoscale, in press (2018). [doi: 10.1039/C8NR04274H]

54. Orbital-free density functional theory characterization of the β′-Mg2Al3 Samson phase.

     H. L. Zhuang, M. Chen, and E. A. Carter

    Physical Review Materials, 2, 073603 (2018). [doi:10.1103/PhysRevMaterials.2.073603]

53. Anomalous dielectric response at intermixed oxide heterointerfaces.

     V. R. Cooper, H. L. Zhuang, L. Zhang, P. Ganesh, H. Xu, and P. R. C. Kent


52. Abnormal band bowing effects in phase instability crossover region of GaSe1-xTex nanomaterials.

      H. Cai, B. Chen, M. Blei, S. L. Y. Chang, K. Wu, H. L. Zhuang, and S. Tongay

      Nature Communications, 9, 1927 (2018). [doi:10.1038/s41467-018-04328-z]

51. Magnetoelectric and Raman spectroscopic studies of single-crystalline MnCr2O4.

     G. T. Lin, Y. Q. Wang, X. Luo, J. Ma, H. L. Zhuang, D. Qian, L. H. Yin, F. C. Chen, J. Yan, R. R. Zhang, S. L. Zhang, W.   Tong, W. H. Song, P. Tong, X. B. Zhu, and Y. P. Sun

      Physical Review B, 97, 064405 (2018). [doi:10.1103/PhysRevB.97.064405]

50. A “cation-anion regulation” synergistic anode host for dendrite-free lithium metal batteries.

     W. Zhang, H. L. Zhuang, L. Fan, L. Gao, and Y. Y. Lu

     Science Advances, 4, eaar4410 (2018). [doi:10.1126/sciadv.aar4410]

49. Stable lithium electrodeposition at ultra-high current densities enabled by 3D PMF/Li composite anode.

      L. Fan, H. L. Zhuang, W. Zhang, Y. Fu, Z. Liao, and Y. Y. Lu

      Advanced Energy Materials, 8, 1703360 (2018). [doi:10.1002/aenm.201703360]

48. An integrated methodology for screening hydrogen evolution reaction catalysts: Pt/Mo2C as an example.

      A. Tkalych, H. L. Zhuang, and E. A. Carter

      Book Chapter, in press (2018).

47. Layered tetragonal zinc chalcogenides for energy-related applications: from photocatalysts for water

      splitting to electrode materials for Li-ion batteries.

      J. Zhou, H. L. Zhuang, and H. Wang

      Nanoscale, 9, 17303 (2017). [doi:10.1039/C7NR04289B]

46. Computational methods for 2D materials: discovery, property characterization, and application design.

     J. Paul, A. Singh, Z. Dong, H. L. Zhuang, B. Revard, B. Rijal, M. Ashton, A. Linscheid, M. Blonsky, D. Gluhovic, J. Guo,  and  R. G. Hennig

     Journal of Physics: Condensed Matter, 29, 473001 (2017). [doi:10.1088/1361-648X/aa9305]

45. Doping-controlled phase transitions in single-layer MoS2.

      H. L. Zhuang, M. D. Johannes, A. Singh, and R. G. Hennig

     Physical Review B, 96, 165305 (2017). [doi:10.1103/PhysRevB.96.165305]

44. Prediction and characterization of an Mg-Al intermetallic compound with potentially  

      improved ductility via orbital-free and Kohn-Sham density functional theory.

      H. L. Zhuang, M. Chen, and E. A. Carter

      Modeling and Simulation in Materials Science and Engineering, 25, 075002 (2017). [doi:10.1088/1361-651X/aa7e0c]

43. A density functional+U assessment of oxygen evolution reaction mechanisms on β-NiOOH.

      A. Tkalych, H. L. Zhuang, and E. A. Carter

      ACS Catalysis, 7, 5329 (2017). [doi:10.1021/acscatal.7b00999]

42. Tricritical behavior of the two-dimensional intrinsically ferromagnetic semiconductor   


      G. T. Lin, H. L. Zhuang, X. Luo, B. J. Liu, F. C. Chen, J. Yan, Y. Sun, J. Zhou, W. J. Lu, P.   

      Tong, Z. G. Sheng, Z. Qu, W. H. Song, X. B. Zhu, and Y. P. Sun

      Physical Review B, 95, 245212 (2017). [doi:10.1103/PhysRevB.95.245212]

41. Regulating Li deposition at artificial solid electrolyte interphases.

      L. Fan*, H. L. Zhuang*, L. Gao, Y. Y. Lu, and L. A. Archer (*equal contribution)

     Journal of Materials Chemistry A, 5, 3483 (2017). [doi:10.1039/C6TA10204B]

40. Competing antiferromagnetism in a quasi-2D itinerant ferromagnetic Fe3GeTe2.

    J. Y. Yi, H. L. Zhuang, Q. Zou, Z. Wu, G. Cao, S. Tang, S. A. Calder, P. R. C. Kent, D. Mandrus, and Z. Gai

    2D Materials, 4, 011005 (2017). [doi:10.1088/2053-1583/4/1/011005]

39. Surface energy as a descriptor of catalytic activity.

     H. L. Zhuang, A. Tkalych, and E. A. Carter

     Journal of Physical Chemistry C, 120, 23698 (2016). [doi:10.1021/acs.jpcc.6b09687]

38. Elastic and thermodynamic properties of complex Mg-Al intermetallic compounds via orbital- 

     free density functional theory.

     H. L. Zhuang, M. Chen, and E. A. Carter

     Physical Review Applied, 5, 064021 (2016). [doi:10.1103/PhysRevApplied.5.064021]

37. Understanding and tuning the hydrogen evolution reaction on Pt-covered tungsten            

     carbide cathodes.

       H. L. Zhuang, A. J. Tkalych, and E. A. Carter

       Journal of The Electrochemical Society, 163, F629 (2016). [doi:10.1149/2.0481607jes]

 36. Petascale computations of orbital-free density functional theory enabled by small-box 


       M. Chen, X. -W. Jiang, H. L. Zhuang, L.-W. Wang, and E. A. Carter

       Journal of Chemical Theory and Computation, 12, 2950 (2016). [doi:10.1021/acs.jctc.6b00326]

35. Tunable one-dimensional electron gas carrier densities at oxide nanostructured interfaces.

       H. L. Zhuang, L. P. Zhang, H. X. Xu, P. R. C. Kent, P. Ganesh, and V. R. Cooper

       Scientific Reports, 6, 25452 (2016). [doi:10.1038/srep25452]

34. Strong anisotropy and magnetostriction in 2D Stoner ferrogmagnet Fe3GeTe2.

       H. L. Zhuang, P. R. C. Kent, and R. G. Hennig

       Physical Review B, 93, 134407 (2016). [doi:10.1103/PhysRevB.93.134407]

33. Stability and magnetism of strongly correlated single-layer VS2.

      H. L. Zhuang and R. G. Hennig

     Physical Review B, 93, 054429 (2016). [doi:10.1103/PhysRevB.93.054429]

32. Density functional theory study of bulk and single-layer magnetic semiconductor CrPS4.

     H. L. Zhuang and J. Zhou

      Physical Review B, 94, 195307 (2016). [doi:10.1103/PhysRevB.94.195307]

31. Chloride-reinforced carbon nanofiber host as effective polysulfide traps in lithium-sulfur


     L. Fan*, H. L. Zhuang*, K. Zhang, V. Cooper, Q. Li, and Y. Y. Lu (*equal contribution)

     Advanced Science, 3, 1600175 (2016). [doi:10.1002/advs.201600175]

30. Ultrathin nanosheets of CrSiTe3: a semiconducting two-dimensional ferromagnetic material.

      M.-W. Lin*, H. L. Zhuang*, J. Q. Yan, T. Z. Ward, J. Yan, A. A. Puretzky, C. M. Rouleau, Z.   

      Gai, L. Liang, V. Meunier, B. Sumpter, P. Ganesh, P. R. C. Kent, D. B. Geohegan, D.    

      Mandrus, K. Xiao (*equal contribution)

      Journal of Materials Chemistry C, 4, 315 (2016). [doi:10.1039/C5TC03463A]

29. First-Principles study on the 1T phase of GaX (X = S, Se) monolayers.

      J. Zhou and H. L. Zhuang

      ChemistrySelect, 1, 5779 (2016). [doi:10.1002/slct.201601144]

28. Oxygen vacancy diffusion in bulk SiTiO3 from density functional theory calculation.

       L. P. Zhang, B. Liu, H. L. Zhuang, P. R. C. Kent, V. R. Cooper, P. Ganesh, and H. X. Xu

      Computational Materials Science, 118, 309 (2016). [doi:10.1016/j.commatsci.2016.02.041]

 27. Interface orbital engineering of large-gap topological states: decorating gold in Si 

      (111) surface.

       B. Huang, K. -H. Jin, H. L. Zhuang, L. Zhang, and F. Liu

       Physical Review B, 93, 115117 (2016). [doi:10.1103/PhysRevB.93.115117]

 26. Enhanced Li-S batteries using Amine-functionalized CNT in the cathode.

        L. Ma, H. L. Zhuang, S. Wei, K. E. Hendrickson, M. S. Kim, G. Cohn, R. G. Hennig, and

        L. A. Archer

        ACS Nano, 10, 1050 (2016). [doi:10.1021/acsnano.5b06373]

25. Hybrid cathode architectures for lithium batteries based on TiS2 and sulfur.

       L. Ma, S. Wei, H. L. Zhuang, K. E. Hendrickson, R. G. Hennig, and L. A. Archer

      Journal of Materials Chemistry A, 3, 19857 (2015). [doi:10.1039/C5TA06348E]

24. Ab-initio prediction of piezoelectricity in two-dimensional materials.

      M. N. Blonsky, H. L. Zhuang, A. Singh, and R. G. Hennig

      ACS Nano, 9, 9885 (2015). [doi:10.1021/acsnano.5b03394]

23. Rashba effect in single-layer antimony telluroiodide SbTeI

      H. L. Zhuang, V. R. Cooper, H. X. Xu, P. Ganesh, R. G. Hennig, and P. R. C. Kent

      Physical Review B, 92, 115302 (2015). [doi:10.1021/acsnano.5b03394]

22. Computational discovery of ferromagnetic semiconducting single-layer CrSnTe3.

      H. L. Zhuang, Y. Xie, P. R. C. Kent, and P. Ganesh

      Physical Review B, 92, 035407 (2015). [doi:10.1103/PhysRevB.92.035407]

21. Highly stable two-dimensional silicon phosphides: different stoichiometries and exotic

      electronic properties.

      B. Huang, H. L. Zhuang, M. Yoon, B. G. Sumpter, and S-H. Wei

      Physical Review B, 91, 121401(R) (2015). [doi:10.1103/PhysRevB.91.121401]

20. Strong spin-lattice coupling in CrSiTe3.

      L. D. Casto, A. J. Clune, M. Yokosuk, J. L. Musfeldt, T. J. Williams, H. L. Zhuang, M.W.  

      Lin, K. Xiao, R. G. Hennig, B. C. Sales, J. Q. Yan, D. Mandrus

      APL Materials, 3, 041515 (2015). [doi:10.1063/1.4914134]

19. Computational screening of single-layer materials for photocatalysis.

      A. K. Singh, M. Kiran, H. L. Zhuang, and R. G. Hennig.

      Journal of Physical Chemistry Letters, 6, 1087 (Perspective, Cover article) (2015). [doi:10.1021/jz502646d]

18. Prediction and characterization of MXene nanosheet anodes for non-lithium-ion batteries.

      Y. Xie, Y Dall’Agnese, M. Naguib, Y. Gogotsi, H. L. Zhuang, and P. R. C. Kent

      ACS Nano, 8, 9606 (2014). [doi:10.1021/nn503921j]

17. Understanding the interactions between oxygen vacancies at SrTiO3 (001) surfaces.

      H. L. Zhuang, P. Ganesh, V. R. Cooper, H. X. Xu, and  P. R. C. Kent

      Physical Review B, 90, 064106  (2014). [doi:10.1103/PhysRevB.90.064106]

16. Tethered molecular sorbents: enabling lithium-sulfur battery cathodes.

       L. Ma, H. L. Zhuang, Y. Lu, S.S. Moganty, R. G. Hennig, and L. A. Archer

      Advanced Energy Materials, 4, 1400390 (2014). [doi:10.1002/aenm.201470090]

15. Ab-initio synthesis of single-layer III-V materials.

      A. Singh, H. L. Zhuang, and R. G. Hennig

      Physical Review B, 89, 245431 (2014). [doi:10.1103/PhysRevB.89.245431]

14. Computational discovery, characterization and design of single-layer materials.

      H. L. Zhuang, and R. G. Hennig 

      Journal of The Minerals, Metals and Materials Society (TMS), 66, 366 (2014). [doi:10.1007/s11837-014-0885-3]

13. Computational prediction and characterization of single-layer CrS2.

       H. L. Zhuang, M. D. Johannes, M. N. Blonsky, and R. G. Hennig. 

      Applied Physics Letters, 104, 022116 (2014). [doi:10.1063/1.4861659]

12. Computational identification of single-layer CdO for electronic and optical applications.

       H. L. Zhuang, and R. G. Hennig                       

       Applied Physics Letters, 103, 212102 (2013). [doi:10.1063/1.4831972]

11. Single-layer group-III monochalcogenide photocatalysts for water splitting.

      H. L. Zhuang, and R. G. Hennig 

     Chemistry of Materials, 25, 3232 (2013). [doi:10.1021/cm401661x]

10. Computational search for single-layer transition-metal dichalcogenide photocatalysts.

     H. L. Zhuang, and R. G. Hennig 

    Journal of Physical Chemistry C, 117, 20440 (2013). [doi:10.1021/jp405808a]

9. Theoretical perspective of photocatalytic properties of single-layer SnS2.

    H. L. Zhuang, and R. G. Hennig 

    Physical Review B, 88, 115314 (2013). [doi:10.1103/PhysRevB.88.115314]

8. Computational discovery of single-layer III-V materials.

    H. L. Zhuang, A. Singh, and R. G. Hennig

    Physical Review B, 87, 165425 (2013). [doi:10.1103/PhysRevB.87.165415]

7. Accuracy of exchange-correlation functionals and effects of solvation on the surface energy of  copper.    

     M. Fishman, H. L. Zhuang, K. Mathew, W. Dirschka, and R. G. Hennig

     Physical Review B, 87, 245402 (2013). [doi:10.1103/PhysRevB.87.245402]

6. Electronic structures of single-layer boron pnictides.

     H. L. Zhuang, and R. G. Hennig

    Applied Physics Letters, 101, 153109 (2012). [doi:10.1063/1.4758465]

5. Angle-resolved Raman imaging of interlayer rotations and interactions in twisted bilayer


     R.W. Havener, H. L. Zhuang, L. Brown, R. G. Hennig, and J. Park

     Nano Letters, 12, 3162 (2012). [doi:10.1021/nl301137k]

4. Softened elastic response and unzipping in chemical vapor deposition graphene membranes.

     C. S. Ruiz-Vargas, H. L. Zhuang, P. Y. Huang, A. M. van der Zande, S. Garg, P. L. McEuen, D. A. Muller, R. G. Hennig, and        J. Park

     Nano Letters, 11, 2259 (2011). [doi:10.1021/nl200429f]

3. Interactions between transition metals and defective carbon nanotubes.

     H. L. Zhuang, G. P. Zheng, and A. K. Soh

     Computational Materials Science, 43, 823 (2008). [doi:10.1016/j.commatsci.2008.01.071]

2. Magneto-mechanical coupling behavior of defective single-walled carbon nanotubes.

    G. P. Zheng, and H. L. Zhuang

    Nanotechnology, 19, 325701 (2008). [doi:10.1088/0957-4484/19/32/325701]

​1. Enhanced mechanical strength and ductility of metal-repaired defective carbon nanotubes: A

    density functional study.

     G. P. Zheng, and H. L. Zhuang

     Applied Physics Letters, 92, 191902 (2008). [doi:10.1063/1.2924275]

Fall 2018
Course NumberCourse Title
MAE 201Mech. Particles/Rigid Bodies I
MSE 792Research
MAE 792Research
Summer 2018
Course NumberCourse Title
MSE 792Research
Spring 2018
Course NumberCourse Title
MSE 792Research
MAE 792Research
Fall 2017
Course NumberCourse Title
MSE 501Linear Algebra in Engineering
MAE 501Linear Algebra in Engineering
MSE 792Research
MAE 792Research
Honors / Awards

2018 Finalist for the inaugural Rising Stars in Computational Materials Science Special Issue and Prize

Invited Talks
February, 2018 Search for novel magnetic systems, invited talk at The 58th Sanibel Symposium,
Brunswick, GA.
March, 2017 Computational materials discovery: from reduced Pt catalysts to lightweight
alloys, invited talk at the TMS 2017 146th Annual Meeting and Exhibition, San
Diego, CA.

Professional Associations

Member of The American Ceramic Society, The American Chemical Society, The American Physical Society,  The Materials Research Society, and The Minerals, Metals & Materials Society


Referee for: Scientific Reports, Science Advances, RSC Advances, Physics Letters A, Physical Review B, Physica Status Solidi (RRL), Physica Status Solidi B, Physica E, Nature Communications, Nano Research, Nano Letters, Nanotechnology, Modern Physics Letters B, Materials Science and Engineering: B, Journal of Vacuum Science and Technology B, Journal of Physics: Condensed Matter, Journal of Physical Chemistry C, Journal of Materials Science, Journal of Materials Chemistry A, Journal of Applied Physics, Journal of Alloys and Compounds, Journal of the American Chemical Society, Industrial & Engineering Chemistry Research, Energy Technology, Crystals, Computer Physics Communications, Computational Materials Science,  Chemistry of Materials, Carbon, Applied Physics Letters, Applied Nanoscience, Analytical Chemistry, Advanced Science, Acta Materialia, ACS Applied Nano Materials

Book reviewer for: Chapters 8-10, Linear Algebra and Its Applications (5th Edition) by D. C. Lay, S. R. Lay, and J. J. McDonald

Proposal reviewer for:  ACS Petroleum Research Fund, The Cy-Tera & LinkSCEEM-2 HPC Production Access

Session chair: APS March Meeting 2015, Session Q11, Chalcogenide Superconductors


ACS2019 Spring,  Energy and Fuels Symposium, Simulations of Materials and Processes for Energy Applications

TMS2019, Computational Approaches for Big Data, Artificial Intelligence and Uncertainty Quantification in Computational Materials Science

TMS2018, Computational Materials Discovery and Optimization