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Name: Zhenpeng YAO

Title: Associate Professor

Office: Building D, Room 301



Email: z.yao@sjtu.edu.cn


Platform: Center of Hydrogen Science


Dr. Zhenpeng Yao obtained his Ph.D. in Materials Science and Engineering from Northwestern University in 2018. Then Zhenpeng joined Harvard University as a postdoc fellow till 2021. Zhenpeng's research interests cover Advanced battery electrodes and electrolytes, solid-state conductors, 2D materials, reticular chemistry, cheminformatics, deep generative model-based materials inverse design. Corresponding works are published on Science, Nature Energy, Nature Machine Intelligence, Nature Review Materials, Science Advances, Nature Communications, JACS, Matter, Chem, Advanced Materials, Angew, and so on.

Biographical Information

Professional Appointments:

09/2021-present Associate Professor,

04/2018-09/2021  Research Associate, Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA, USA.


09/2012-03/2018  PhD. Materials Science and Engineering Northwestern University, Evanston, IL, USA.

09/2009-03/2012  M.S. Mechanical Engineering Shanghai Jiao Tong University, Shanghai, China.

09/2004-06/2008  B.S. Energy and Power Engineering Huazhong University of Science and Technology, Wuhan, China.

Research Interests

Energy storage, High-entropy alloys and oxides.

Selected Publications

1. Z. Yao*, B. Sánchez-Lengeling, N. S. Bobbitt, B. J. Bucior, S. G. H. Kumar, S. P. Collins, T. Burns, T. K. Woo, O. K. Farha, R. Q. Snurr*, A. Aspuru-Guzik*, Inverse design of nanoporous crystalline reticular materials with deep generative models, Nature Machine Intelligence, 3, 76-86 (2021). (*: Corresponding author)

2. C. Zhan†, Z. Yao†, J. Lu, L. Ma, V. Maroni, L. Li, E. Lee, E. E. Alp, T. Wu, J. Wen, Y. Ren, C. S. Johnson, M. M. Thackeray, M. Chan, C. Wolverton, K. Amine, Enabling the High Capacity of Lithium-rich Anti-fluorite Lithium Iron Oxide by Simultaneous Anionic and Cationic Redox, Nature Energy, 2, 963–971 (2017). (†: Equal Contribution, Editor Featured Article)

3. Z. Yao, S. Kim, J. He, V. I. Hegde, C. Wolverton, Interplay of Cation and Anion Redox in Li4Mn2O5 Material and Prediction of Improved Li4(Mn,M)2O5 Cathodes for Li-ion Batteries. Science Advances, 4, eaao6754 (2018).

4. C. Zhao†, Q. Wang†, Z. Yao†, B. Sánchez-Lengeling, J. Wang, X. Bai, B. Li, A. Aspuru-Guzik, M. Wagemaker, L. Chen, Y.-S. Hu, Rational design of layered sodium oxides via the “Cationic potential”, Science, 370, 6517, 708-711 (2020). (†: Equal Contribution)

5. Z. Yao, V. Hegde, A. Aspuru-Guzik, C. Wolverton, Discovery of the calcium-metal alloy anodes for reversible Ca-ion batteries, Advanced Energy Materials, 1802994 (2019).

6. H. Wang†, Z. Yao†, G. S. Jung, Q. Song, M. Hempel, T. Palacios, G. Chen, M. J. Buehler, A. Aspuru-Guzik, J. Kong, Frank-van der Merwe Growth in Bilayer Graphene, Matter, 4, 1-15, (2021). (†: Equal Contribution)

7. Y. Zhao, F. Jiang, H. Hong, D. Wang, Q. Li, Y. Meng, Z. Huang, Y. Guo, X. Li, A. Chen, R. Zhang, S. Zhang, J. C. Ho, Z. Yao*, W. Liu*, and C. Zhi*, Stable Bismuth-Antimony Alloy Cathode with a Conversion Dissolution/Deposition Mechanism for High-Performance Zinc Batteries, Materials Today, 51, 87-95, (2021). (*: Corresponding author)

8. C.-P. Wang, Y. Feng, H. Sun, Y. Wang, J. Yin, Z. Yao*, X.-H. Bu*, J. Zhu*, Self-Optimized MOF Electrocatalysts with Structural Stability and High Current Tolerance for Water Oxidation, ACS Catalysis, 11, 7132-7143 (2021). (*: Corresponding author)

9. C. Zhao†, Z. Yao†, Q. Wang, H. Li, J. Wang, Y. Lu, J. Cabana, Li, X. Bai, A. Aspuru-Guzik, M. Wagemaker, L. Chen, and Y.-S. Hu, Revealing High Na-Content P2-Type Layered Oxides for Advanced Sodium-Ion Cathodes, Journal of the American Chemical Society, 142, 12, 5742-5750 (2020). (†: Equal Contribution)

10. Q. Li†, Z. Yao†, E. Lee, Y. Xu, M.M. Thackeray, C. Wolverton, J. Wu, V.P. Dravid, Dynamic imaging of crystalline defects in lithium-manganese oxide electrodes during electrochemical activation to high voltage, Nature Communications, 10, 1692 (2019). (†: Equal Contribution, Editor’s Feature Article)

11. Q. Wang, Z. Yao, C. Zhao, T. Verhallen, D. P. Tabor, F. Ooms, F. Kang, A. Aspuru-Guzik, Y.-S. Hu, M. Wagemaker, B. Li, Interface chemistry of an amide electrolyte for highly reversible lithium metal batteries, Nature Communications, 11, 4188 (2020).

12. Z. Yao, S. Kim, M. Aykol, Q. Li, J. Wu, J. He, and C. Wolverton, Revealing the Conversion Mechanism of transition metal oxides during Lithiation from First Principles Calculations, Chemistry of Materials, 29, 21, 9011-9022 (2017).

13. C. Zhao†, Z. Yao†, J. Wang, Y. Lu, X. Bai, A. Aspuru-Guzik, L. Chen, Y.-S. Hu, Ti-substitution stabilizing high-voltage plateau in Na2/3Mg1/3Ti1/6Mn1/2O2 cathode, Chem, 5, 11, 2913-2925 (2019). (†: Equal Contribution)

14. Z. Yao, S. Kim, K. Michel, Y. Zhang, M. Aykol, C. Wolverton, Stability and Conductivity Study of the Complex Lithium Borohydride Based Solid-state Electrolytes from First Principles, Physical Review Materials, 2, 065402-065408 (2018).

15. S. Li†, Z. Yao†, J. Zheng, M. Fu, J. Chen, S. Hwang, A. Orlov, J. Zhang, S. Wang, Z. Chen, D. Su, Direct observation of defect-aided structural evolution in Ni-rich layered cathode during delithiation, Angewandte Chemie International Edition, 59, 2-10 (2020). (†: Equal Contribution)

16. X. Wang†, Z. Yao†, S. Hwang, Y. Pan, H. Dong, M. Fu, N. Li, K. Sun, H. Gan, Y. Yao, A. Aspuru-Guzik, Q. Xu, D. Su, In situ Electron Microscopy Investigation of Sodiation of Titanium Disulfide Nanoflakes, ACS nano, 13, 8, 9421-9430 (2019). (†: Equal Contribution)

17. Y. Cheng†, Z. Yao†, Q. Zhang, J. Chen, W. Ye, S. Zhou, H. Liu, and M.-S. Wang, In Situ Atomic-Scale Observation of Reversible Potassium Storage in Sb2S3@Carbon Nanowire Anodes, Advanced Functional Materials, 2005417 (2020). (†: Equal Contribution)

18. M. Fu†, Z. Yao†, X. Ma, H. Dong, K. Sun, S. Hwang, E. Hu, H. Gan, Y. Yao, E.A. Stach, C. Wolverton, and D. Su, Expanded Lithiation of Titanium Disulfide: Reaction Kinetics of Multi-Step Conversion Reaction, Nano Energy, 63, 103882 (2019). (†: Equal Contribution)

19. X. Wang†, Z. Yao†, S. Hwang, L. Zhang, M. Fu, S. Li, L. Mai, Q. Xu, D. Su, On the Irreversible Sodiation of Tin Disulfide, Nano Energy, 79, 105458 (2020). (†: Equal Contribution)

20. Z. Ma†, Z. Yao†, Y. Cheng, X. Zhang, B. Guo, Y. Lyu, P. Wang, Q. Li, H. Wang, A. Nie, A. Aspuru-Guzik, All Roads Lead to Rome: Sodiation of Different-stacked SnS2, Nano Energy, 67, 104276 (2019). (†: Equal Contribution)

21. Q. Li†, Z. Yao†, J. Wu†, S. Mitra, S. Hao, T. S. Sahu, Y. Li, C. Wolverton, V. P. Dravid, Intermediate Phases in Sodium Intercalation into MoS2 Nanosheets and Its Implications for Sodium-Ion Battery, Nano Energy, 38, 342-349 (2017). (†: Equal Contribution)

22. Q. Li†, J. Wu†, Z. Yao†, M. M. Thackeray, C. Wolverton, V. P. Dravid, Dynamic Imaging of Metastable Reaction Pathways in Lithiated Metal Oxide Electrodes, Nano Energy, 44, 15-22 (2018). (†: Equal Contribution)

23. S. Kim, Z. Yao, J. Lim, M. C. Hersam, C. Wolverton, V. P. Dravid, Kai He, Atomic-Scale Observation of Electrochemically Reversible Phase Transformations in SnSe2 Single Crystals, Advanced Materials, 1804925 (2018). (Cover Featured Article)

24. R. Pollice†, G. dos Passos Gomes†, M. Aldeghi†, R. Hickman†, M. Krenn†, C. Lavigne†, M. Lindner-D'Addario†, K. A. Nigam†, C.-T., Ser†, Z. Yao†, A. Aspuru-Guzik, Data-Driven Strategies for Accelerated Materials Design, Accounts of Chemical Research, 54, 4, 849–860, (2021). (†: Equal Contribution).

Research Projects

Honors & Awards

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