Publications

  Recent Publications

  1. 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). (Equally contributed, Featured Article.).
  2. 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).
  3. 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). 
  4. 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, Editor's Featured Article.)    
  5. 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).
  6. 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).
  7. 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).
  8. Q. Li, Z. 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).
  9. 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).
  10. 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 (2018).
  11. M. Amsler, Z. Yao, C. Wolverton. Cubine, A Quasi 2-dimensional Copper-bismuth Nano Sheet, Chemistry of Materials 29(22), 9819-9828 (2017).
  12. 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 Letters 17(9), 5726-5733 (2017).
  13. 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, 12(4), 3638-3645 (2018).
  14. 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).
  15. 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 Nano, 12 (8), 7875–7882 (2018).
  16. 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).
  17. 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 & Interfaces, 10(16), 13479-13490 (2018).
  18. 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).
  19. 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).
  20. ​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, (2019), in press.
  21. Z. YaoTowards Understanding and Designing of Advanced Li-ion Batteries from First-Principles, Northwestern University, Dissertations Publishing, 2018. 10747006.

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. Q. Li, Z. Yao, J. Wu, M. M. Thackeray, C. Wolverton, V.P. Dravid, Dynamically visualization of the electrochemical delithiation of Li2MnO3, Under review.    
  4. J. He, Z. Yao, C. Wolverton, Discovery of oxysulfide based Li-ion superionic conductors, Under review. 
  5. 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.
  6. 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.
  7. 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.
  8. 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.
  9. 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.
  10. 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.

Conference Presentations

  1. Z. Yao, Understanding the Interplay of Cation and Anion Redox in Li4Mn2O5 Cathode Material and Prediction of Improved Li4(Mn,M)2O5 Electrodes for Li-Ion Batteries, Oral presentation at: Materials Research Society Fall Meeting & Exhibit, Boston, 2018.
  2. Z. Yao, Exploring the Combined Anionic and Cationic Redox Reactivity in the Super Li-rich Li5FeO4 Based High-Energy-Density Cathode Materials, Oral presentation at: Materials Research Society Spring Meeting & Exhibit, Phoenix, 2018.
  3. Z. Yao, Revealing the Conversion Mechanism of Transition Metal Oxide/Sulfide Electrodes during the Electrochemical Lithiation, Oral presentation at: Materials Research Society Spring Meeting & Exhibit, Phoenix, 2018.
  4. Z. Yao, C. Wolverton, Revealing the conversion mechanism of Co3O4 during lithiation from first principles calculations, Oral presentation at: 253rd American Chemical Society National Meeting & Exposition, San Francisco, 2017.
  5. Z. Yao, S. Kim, M. Aykol, L. Ward, Q. Li, J. Wu, V.P. Dravid, M.M. Thackeray, and C. Wolverton, Prediction of the Lithiation Process of Transition Metal Oxides (Co3O4 and NiO) for Lithium-Ion Batteries from First Principles, Poster presentation at: 18th International Meeting on Lithium Batteries, Chicago, 2016.
  6. Z. Yao, K. Michel, S. Kim, M. Aykol, Y. Zhang, C. Wolverton, Fast Li-ion transport kinetics in LiBH4-based solid-state electrolytes, Oral presentation at: 2016 TMS: Annual Meeting & Exhibition, Nashville, 2016.

Patents

  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.