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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
  • Sep. 18, 2020. Antimony trisulfide (Sb2S3)-based materials have drawn growing attention as promising anode candidates for potassium-ion batteries because of their high capacity and good working potential. On recent Advanced Functional Materials, using in-situ TEM and DFT, we investigate Sb2S3-K reaction kinetics, structural changes, and phase evolutions at the atomic scale. The potassiation of Sb2S3 involves multistep reactions including intercalation, conversion, and two-step alloying, and the final products are identified as cubic K2S and hexagonal K3Sb.

  • Sep. 11, 2020. Heteroanionic compounds are a new class of materials that contain more than one type of anion have many unique and attractive properties, which make them desirable for numerous applications. Due to challenges in synthesis and the complexity of their phase spaces, heteroanionic compounds are much less explored. On recent issue of Chemistry of Materials, we report a systematic screening for synthesizable, stable, heteroanionic oxysulfide, oxyselenide, oxytelluride compounds ABXO (A and B are metal; X = S, Se, and Te) for applications as thermoelectrics, transparent conductors, and solid-state electrolytes. Our study shows that heteroanionic compounds possess an extremely rich phase space with a variety of interesting properties and with a large number of these compounds still awaiting experimental synthesis.

  • Aug. 21, 2020. Metallic lithium is promising for high energy density Li-ion batteries while its reactivity with electrolytes and dendrite growth hinders its application. On recent Nature Communications, we report an amide-based electrolyte which achieves a high average Coulombic efficiency during cycling, resulting in outstanding capacity retention with the NMC cathode. The interface reactions with the electrolyte lead to the SEI species featuring high ionic conductivity and high stability.

  • Aug. 4, 2020. Dr. Zhenpeng Yao gives a seminar talk AISC spotlight session on "Inverse design of nanoporous crystalline reticular materials with deep generative models".

  • Aug. 2, 2020. Our work on studying the role of crystallographic defects on structure evolution and consequent performance degradation during electrochemical cycling of Ni-rich NMC cathode are published on Angewandte Chemie International Edition.

  • Apr. 24, 2020. We build an automated nanoporous materials discovery platform for the property-orientated generative design of reticular frameworks, empowered by a supramolecular variational autoencoder. It is now on  ChemRxiv

  • Apr. 21, 2020. We discover a Wadsley-Roth phase based high rate anode with a record high reversible capacity (546 mAh/g) and 90% capacity retention after 1100 cycles at 7.2C using a DFT aided experimental approach. It is now on  ChemRxiv

  • Apr. 19, 2020. Our joint team between MIT & Harvard reported the first realization of the ideal "Frank-van der Merwe" growth of extra high-quality bilayer graphene using a novel approach aided by DFT and machine learning techniques is now on ChemRxiv.

  • Mar. 1, 2020. We report an ultra-long cycle life (3000 (dis)charges) sodium-ion battery cathode with high capacity (>100 mAh g−1) and fast rate (till 20C) in Journal of the American Chemical Society

  • Feb. 27, 2020. Our work on a new approach on designing high-performance sodium ion battery cathode is published in Advanced Functional Materials: "Constructing Na‐Ion Cathodes via Alkali‐Site Substitution"

  • Sep. 9, 2019. Our work on developing identifiers for Metal-Organic Frameworks (MOF) is accepted in Crystal Growth & Design: "Identification Schemes for Metal–Organic Frameworks to Enable Rapid Search and Cheminformatics Analysis". Identifiers and algorithms for deconstructing MOFs into their building blocks and topological network for future high-throughput screening.

  • Aug. 29, 2019. Our work on using Ti-substitution to enable significant improvements on electrochemical properties of anionic redox active sodium ion battery electrode with respect to the stability of high-voltage plateau and total reversible capacity (∼230 mAh g−1) is now online in Chem: "Ti Substitution Facilitating Oxygen Oxidation in Na2/3Mg1/3Ti1/6Mn1/2O2 Cathode".

  • Aug. 6, 2019. Using in-situ high-resolution TEM and DFT based NEPS method, we are able to explore the elongated alkali ion accommodation of the well-known 2D materials TiS2. The sodiation study is published in ACS Nano and the lithiation study is published in Nano Energy.

  • Feb. 27, 2019. Our paper "Dynamic imaging of crystalline defects in lithium-manganese oxide electrodes during electrochemical activation to high voltage", is chosen to be the feature article on Editors’ Highlights webpage.


  • Feb. 15, 2019. Our recent work on revealing the critical oxygen evolution and transport during a complete delithiation of the benchmark Li-rich system: Li2MnO3, is published in Nature Communications.

  • Jan. 1, 2019. Our recent work on the discovery of calcium-metal alloy anodes for reversible Ca-Ion batteries is published on Advanced Energy Materials.

  • Oct. 25, 2018. Accurate transient phase identification achieved during the complex multi-step electrochemical reaction via DFT based (non)equilibrium phase prediction (NEPS) and in-situ TEM observation. Advanced Materials: published our case study on SnSe2 lithiation.

  • May. 31, 2018. News coverages from Social Media on our Li4(Mn,M)2O5 based high-energy-density battery:
  • AAAS: Researchers predict materials to stabilize record-high capacity lithium-ion battery.
  • ScienceDaily: Researchers predict materials to stabilize record-high capacity lithium-ion battery
  • AzomPotential Materials to Stabilize Lithium-Ion Battery with Record-High Capacity
  • GreenCarCongressNorthwestern team develops way to stabilize high capacity Li4Mn2O5 cathode; doping with vanadium or chromium
  • NewElectronicsResearchers predict materials to stabilise record-high capacity lithium-ion battery
  • V3Breakthrough in battery research could double smartphones battery capacity

  • May. 30, 2018. Office of Science homepage headline features our work as University Research "Northwestern Researchers Predict Materials to Stabilize Record-high capacity lithium-ion battery".

  • May. 29, 2018. Northwestern covers our discovery of Li4(Mn,M)2O5 batteries: "Northwestern researchers predict materials to stabilize record-high capacity lithium-ion battery". 

  • May. 18, 2018. Our work on "Interplay of Cation and Anion Redox in Li4Mn2O5 Material and Prediction of Improved Li4(Mn,M)2O5 Cathodes for Li-ion Batteries" is published on ScienceAdvances.

  • Feb. 5, 2018. GREATEST honor to have the Anionic redox active material work featured on the main page of Northwestern University.

  • Jan. 18, 2018. Recent social media coverage of the New Lithium-Rich Battery Could Last Much Longer:

Recent Publications
  • 1. J. He, Z. Yao, V. I. Hegde, S. S. Naghavi, J. Shen, K. M. Bushick, C. Wolverton, Computational Discovery of Stable Heteroanionic Oxychalcogenides ABXO (A, B = metals; X = S, Se, Te) and Their Potential Applications, Chemistry of Materials, accepted and in press (2020).
  • 2. 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. 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) Download
  • 3. 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)
  • ​4. Q. Wang, Z. Yao, C. Zhao, T. Verhallen, D. P. Tabor, F. Ooms, F. Kang, A. Aspuru-Guzik, Y.-S. Hu, B. Li, Interface chemistry of an amide electrolyte for highly reversible lithium metal batteries, Nature Communications 11, 4188 (2020). Download
  • 5. 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
  • 6. 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
  • 7. 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
  • 8. 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.