• 2012-01 ~ 2018-01    Northwestern University       博士
• 2009-01 ~ 2012-01    上海交通大学       硕士
• 2004-01 ~ 2008-01    华中科技大学       学士

• 2021-10 ~ 至今    上海交通大学  长聘教轨副教授，博士生导师
• 2018-10 ~ 2021-10    Harvard University  博士后研究员

• 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。

课题组网站：https://www.compumatsresearch.com. 长聘教轨副教授，博士生导师，海外引进高层次青年人才。2018年于美国西北大学材料科学与工程系获博士学位，师从第一性原理领域奠基人之一Chris Wolverton教授。并于次年加入量子化学、深度机器学习与机器自主实验室领域顶尖的哈佛大学化学与化学生物系Alan Aspuru-Guzik课题组进行博士后研究工作。研究领域包括高能电极材料与电解质、固态离子导体、二维材料、框架化学、化学信息学、基于深度机器学习的材料设计、材料基因组研究等。其中，提出了一种阴离子氧化还原电化学储能机理，在高能量密度锂离子电池的开发中取得理论性突破，该工作被选为突出论文发表在Nature Energy上，被包括美国能源部在内的 20 多家政府、新闻单位进行了报导，已获得相关专利，并获授美国化学储能协会优秀成果奖。在框架材料学领域，搭建了首座纳米多孔材料优化设计平台，以人工智能和材料基因组为核心，创造性实现了性能引导的有机金属框架机器自主设计，并在多个能源应用领域取得突破。Nature Machine Intelligence杂志发表了该工作，并为美国科学促进会AAAS等多家新闻媒体报导。此外，还参与发现了以钴酸锂为代表的层状氧化物的成分与结构的相关性，解决了长久以来的晶体学难题-层状材料结构预测问题，为基于层状氧化物的高性能电极材料的加速开发打下基础，该工作以发表在Science上。以第一/共一/通讯作者身份相关工作发表在Science, Nature Energy, Nature Review Materials, Nature Machine Intelligence, Science Advances, Nature Communications, JACS, Matter, Chem, Advanced Materials, Angew等杂志。长期担任Science Advances, Nature Communications, Joule, Matter, Chemistry of Materials等著名杂志审稿人。

• 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)
• 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).
• 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, V. Hegde, A. Aspuru-Guzik, C. Wolverton, Discovery of the calcium-metal alloy anodes for reversible Ca-ion batteries, Advanced Energy Materials, 1802994 (2019).
• 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*, 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.-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)
• 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).
• 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. 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)
• 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)
• 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)
• 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)
• 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).
• 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).
• 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)
• 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)
• 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, 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)
• H. Wang, Z. Yao, L. Acauan, J. Kong, B. L. Wardle, Toward MXene interconnects, Matter, 4, 5, 1447-1449 (2021).
• 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)
• 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)
• 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)
• 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).
• 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).