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Zhenpeng Yao

Artificial intelligence accelerated materials discovery for clean energy applications
Computational material research focusing on Energy Materials

Computational study for advanced rechargeable batteries, solid-state electrolytes, and energy devices. (Zhenpeng's Research Website)

News and Updates

Recent 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, ChemRxiv: (2020) Download
  • 2. M. Wang, Z. Yao, Q. Li, Y. Hu, J. Zhang, J. Zhang. Y. Zhao, A. Aspuru-Guzik, Fast and Extensive Intercalation Chemistry in Wadsley-Roth Phase Based High-Capacity Electrodes, ChemRxiv: (2020) (: Equal Contribution) Download
  • 3. H. Wang, Z. Yao, W. S. Leong, 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, ChemRxiv: (2020) (: Equal Contribution) Download
  • 4. 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) Download
  • 5. C. Zhao, Z. Yao, D. Zhou, L. Jiang, V. Murzin, Y. Lu, A. Aspuru-Guzik, L. Chen, and Y.-S. Hu, Constructing Na-Ion Cathodes via Alkali-Site Substitution, Advanced Functional Materials, 1910840 (2020). Download
  • 1. 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). Download
  • 2. B. Bucior, A. Rosen, M. Haranczyk, Z. Yao, M. Ziebel, O. Farha, J. Hupp, J. I. Siepmann, A. Aspuru-Guzik, and R. Q. Snurr, Identification Schemes for Metal–Organic Frameworks to Enable Rapid Search and Cheminformatics Analysis, Crystal Growth & Design,  19, 11, 6682-6697, (2019). Download
  • 3. 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).Download
  • 4. C. Zhao, Z. Yao, J. Wang, Y. Lu, X. Bai, A. Aspuru-Guzik, L. Chen, Y. Hu, Ti-substitution facilitating oxygen oxidation in Na2/3Mg1/3Ti1/6Mn1/2O2 cathode, Chem, 5, 1-13, (2019). (: Equal Contribution). Download
  • 5. 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). Download
  • 6. L. Li, F. Castro, J. S. Park, E. Lee, J.W. Freeland, Z. Yao, T. T. Fister, J. Vinson, E. L. Shirley, C. Wolverton, V. P. Dravid, M. M. Thackeray, and M. K.Y. Chan, Probing Electrochemically-Induced Oxygen Redox Reactions in Li2IrO3, Chemistry of Materials, 31, 12, 4341-4352 (2019). Download
  • 7. 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). Download
  • 8. Y. Xu, J. Park, Z. Yao, C. Wolverton, M. Razeghi, J. Wu, V.P. Dravid, Strain-Induced Metastable Phase Stabilization in Ga2O3 Thin Films,  ACS Applied Materials & Interfaces, 11(5), 5536-5543 (2019). Download
  • 9. Q. Li, Z. Yao, E. Lee, Y. Xu, M.M. Thackeray, C. Wolverton, J. Wu, V.P. Dravid, Dynamic imaging of crystalline defects in Li2MnO3 electrodes during electrochemical activation to high voltage, Nature Communications, 10, 1692 (2019). (†: Equal Contribution). Download
  • 1. 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 Materials1804925 (2018). Download
  • 2. Q. Li, Y. Xu, Z. Yao, J. Kang, X. Liu, C. Wolverton, M. Hersam, J. Wu, V. Dravid. Revealing the effects of electrode crystallographic orientation on battery electrochemistry via the anisotropic lithiation and sodiation of ReS2ACS Nano12 (8), 7875–7882 (2018). Download
  • 3. 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). Download
  • 4. 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 Education Cathodes for Li-ion Batteries, Science Advances, 4, eaao6754 (2018). Download
  • 5. S. Kim, V. Hedge, Z. Yao, Z. Lu, C. Wolverton, First-principles Study on Lithium Cobalt Spinel Oxides: Current and Future Prospects, ACS Applied Materials & Interfaces10(16), 13479-13490 (2018). Download
  • 6. S. Hwang, Z. Yao, L. Zhang, M. Fu, K. He, L. Mai, C. Wolverton, D. Su, Multi-step Lithiation of Tin Sulfide: An Investigation using In-Situ Electron Microscopy, ACS Nano, 2018, 12(4), 3638-3645 (2018). Download
  • 7. Q. Li, J. WuZ. 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). Download
  • 8. J. Khoury; S. Hao, C. Stoumpos, Z. Yao, C. Malliakas, U. Aydemir, T. Slade, G. Snyder, C. Wolverton, M. Kanatzidis, Quaternary Pavonites A1+xSn2-xBi5+xS10 (A+ = Li+, Na+): Site Occupancy Disorder Defines Electronic Structure, Inorganic Chemistry 57(4), 2260-2268 (2018). Download
  • 9. H. Liu, Q. Li, Z. Yao, L. Li, Y. Li, C. Wolverton, M. C. Hersam, J. Wu, V. P. Dravid, Origin of Fracture-resistance to Large Volume Change in Cu-substituted Co3O4 Electrode, Advanced Materials, 1704851, (2017). Download
  • 10. Z. YaoTowards Understanding and Designing of Advanced Li-ion Batteries from First-Principles, Northwestern University, Dissertations Publishing, 2018. 10747006. Download
  • 1. C. ZhanZ. 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). (: Equally contributed) Download
  • 2. Z. Yao, S. Kim, M. Aykol, Q. Li, J. Wu, J. He, C. Wolverton. Revealing the Conversion Mechanism of Transition Metal Oxide Electrodes during Lithiation from First Principles, Chemistry of Materials 29(21), 9011–9022 (2017). Download
  • 3. M. Amsler, Z. Yao, C. Wolverton. Cubine, A Quasi 2-dimensional Copper-bismuth Nano Sheet, Chemistry of Materials, 29(22), 9819-9828 (2017). Download
  • 4. K. He, Z. Yao, S. Hwang, N. Li, K. Sun, H. Gan, Y. Du, H. Zhang, C. Wolverton, D Su. Kinetically-Driven Phase Transformation during Lithiation in Copper Sulfide Nanoflakes, Nano Letters17(9), 5726-5733 (2017). Download
  • 5. Q. LiZ. Yao, J. Wu, S. Mitra, S. Hao, T. S. Sahu, Y. Li, C. Wolverton, and V. P. Dravid, Intermediate Phases in Sodium Intercalation into MoS2 Nanosheets and Its Implications for Sodium-Ion Battery, Nano Energy 38, 342-349 (2017). Download
  • 6. H. Bin, Z. Yao, S. Zhu, C. Zhu, H. Pan, Z. Chen, C. Wolverton, D. Zhang, A High-Performance Anode Material Based on FeMnO3/Graphene Composite, Journal of Alloys and Compounds 695, 1223-1230 (2017). Download
  • 1. Q. Li, H. Liu, Z. Yao, J. Cheng, T. Li, Y. Li, C. Wolverton, J. Wu, and V. P. Dravid. Electrochemistry of Selenium with Sodium and Lithium: Kinetics and Reaction Mechanism, ACS Nano 10(9), 8788-8795 (2016). Download
Recent Submissions and Preprints
  • 1. Z. Yao, N.S. Bobbitt, B. Bucior, R.Q. Snurr, A. Aspuru-Guzik, Automated design of metal-organic frameworks using a hybrid variational autoencoder, Under review.
  • 2. Z. Yao, A.Y. Sun, J.I. Siepmann, A. Aspuru-Guzik, A convolutional neuron network gaussian process framework for gas separation prediction of zeolites, Under review.    
  • 3. Z. Yao, V. Hegde, A. Aspuru-Guzik, C. Wolverton, Discovery of the calcium-metal alloy anodes for reversible Ca-ion batteries, ChemRxiv. Preprint:    
  • 4. Q. Li, Z. Yao, J. Wu, M. M. Thackeray, C. Wolverton, V.P. Dravid, Dynamically visualization of the electrochemical delithiation of Li2MnO3, Under review.    
  • 5. J. He, Z. Yao, C. Wolverton, Discovery of oxysulfide based Li-ion superionic conductors, Under review. 
  • 6. M. Fu, Z. Yao, X. Ma, H. Dong, K. Sun, S. Hwang, E. Hu, H. Gan, Y. Yao, C. Wolverton, D. Su, Lithiation of Titanium Disulfide Revealed by In-Situ Transmission Electron Microscopy, Under review.
  • 7. Z. Yao, V. Hedge, M. K. Y. Chan, M. M. Thackeray, C. Wolverton, A High-Throughput Discovery of Novel Hybrid Metal-ion-Metal-O2 Battery Chemistries Metal = Li, Na, Mg, and Al, Under review.
  • 8. Z. Yao, C. Zhan, J. Lu, L. Li, M. K. Y. Chan, M. M. Thackeray, C. Wolverton, Exploring the Combined Anionic and Cationic Redox Reactivity in the Super Li-rich Li5FeO4 Based High-Energy-Density Cathode Materials, Under review.
  • 9. L. Li, Z. Yao, J. Zhu, K. Chen, C. Wolverton, M. C. Hersam, Comprehensive Enhancement of Nanostructured NMC Cathode Materials via Conformal Graphene Dispersion, Under review.
  • 10. L. Li, S. Kim, Z. Yao, J. Zhu, K. Chen, L. M. Guiney, X. Liu, Z. Wang, C. Wolverton, M. C. Hersam, Toward A Qualitative Understanding of Graphene in Improving Electrochemical Performance of Spinel LiMn2O4 Cathodes, Under review.
  • 11. Y. Shi, Z. Yao, S. Zhu, D. Wang, C. Wolverton, and D. Zhang, Design and Fabrication of carbon-coated porous multiple metal oxide for lithium-ion battery with high performance. Under review.
  • 12. L. Li, F. Castro, J. S. Park, E. Lee, J.W. Freeland, Z. Yao, T. T. Fister, J. Vinson, E. L. Shirley, C. Wolverton, V. P. Dravid, M. M. Thackeray, and M. K.Y. Chan, Probing Electrochemically-Induced Oxygen Redox Reactions in Li2IrO3, Under review.
  • 1. Z. Yao, C. Wolverton et al., Calcium-metal alloy anode materials for reversible calcium ion batteries, 2018.
  • 2. Z. Yao, C. Wolverton et al., High-energy-density cathode materials for secondary lithium ion batteries, 2017.
  • 3. Z. Yao, C. Wolverton et al., Anionic Redox Active Lithium Iron Oxide Based Cathode Materials For Rechargeable Lithium Ion Batteries, 2017.
  • 4. Y. Weng, Z. Yao et al., Solar Energy Natural Gas Complementary Ejector Distributed Power and Refrigeration and Heat Cogeneration Device, 2010, CN101871440 A.
  • 5. Y. Weng, Z. Yao et al., Power generation method of condensing double-working medium gas turbine circulation system, 2011, CN102505990 A.
  • 6. Y. Weng, Z. Yao et al., Power generation device for condensed steam type double- working-medium gas turbine circulation system, 2011, CN102505991 A.
Best Presentation Award and Travel Grant, Center for Electrochemical Energy Storage.
National Excellent Scholarship

Zhenpeng Yao

Northwestern University

Academic Position
Ph.D. Candidate

Research Assistant

Center for Electrochemical Energy Science (CEES), DOE

Contact me:

Ph.D., Northwestern University

M.S., Shanghai Jiao Tong University

B.S., Huazhong University of Science and Technology

Zhenpeng's research has been benefitted significantly from collaborators all around the world.

Northwestern University

Massachusetts Institute of Technology
Mr. Haozhe Wang, Prof. Jing Kong

University of Minnesota

Argonne National Lab
Dr. Jun Lu

Brookhaven National Lab

University of Alberta
Prof. Lingzi Sang

Clemson University
Prof. Kai He

Xi'an Jiao Tong University
Prof. Lei Li

Wuhan University of Technology
Prof. Jinsong Wu

Shanghai University
Prof. Qianqian Li

Shanghai Jiao Tong University

They are fantastic physicists, chemists, as well as teachers and partners.