储能

高能量密度电极与电解质材料开发，金属有机框架材料 (MOF, COF) 基因组，面向光电子应用的二维材料设计，面向储能与合金领域的高熵材料设计。
基于深度机器学习、第一性原理计算与自主实验室技术的闭环材料逆向设计。

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)
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).
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).
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)
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)
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)
H. Wang, Z. Yao, L. Acauan, J. Kong, B. L. Wardle, Toward MXene interconnects, Matter, 4, 5, 1447-1449 (2021).
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)
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)
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)
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)
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).
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).
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)
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)
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)
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)
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, accepted and in press, (2021). (*: Corresponding author)
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).
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)
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)
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)
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).
H. Zhu†, Z. Yao†, H. Zhu, Y. Huang, J. Zhang, C. C. Li, K. M. Wiaderek, Y. Ren, H. Zhou, L. Fan, Y. Chen, H. Xia, L. Gu, Q. Liu, Unblocking oxygen charge compensation for stabilized high-voltage P2-type structure in sodium-ion cathode, Nature Communications, accepted and in press, (2021). (†: Equal Contribution)
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).