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Biography
Dr Tao Wang was born in 1986, Shandong, China. He received his PhD in 2015 under the supervision of Prof. Haijun Jiao and Prof. Matthias Beller at the Leibniz Institute for Catalysis in Germany. Then, he worked with Prof. Philippe Sautet in France as a post-doc at École Normale Supérieure de Lyon (ENS de Lyon) during 2015-2017. After that, he worked as a postdoc with Prof. Thomas Bligaard and Prof. Jens K Nørskov from 2017 to 2018 at the SUNCAT Center at Stanford University. From 2019, he worked as a post-doctoral researcher at SUNCAT center with Dr. Frank Abild-Pedersen. He started his independent career as an assistant professor in CAP for Solar Fuels and Department of Chemistry, School of Science at Westlake University in 2020.
History
We have openings for Postdocs, Ph.D. students, and research assistants in computational catalysis focusing on ammonia synthesis, electrocatalytic water splitting, CO2 reduction, AI/machine learning-aided catalyst design, and quantum mechanics method developments. Please contact twang@westlake.edu.cn, if you are interested in joining us.
Research
Dr. Wang’s research mainly focused on the applications of multi-scale quantum mechanics simulations and artificial intelligence in understandings the reaction mechanisms at interfaces and rational design of advanced materials as catalysts for crucial chemical processes in the sustainable energy society such as ammonia synthesis, water splitting for green production, and catalytic CO2 reductions. His independent research at Westlake University focuses on disclosing the working mechanism and applications of the magneto-catalytic effect on heterogeneous catalysis. Meanwhile, his mechanistic studies of water splitting and hydroxide diffusion in anion exchange membranes (AEM) provide crucial theoretical guidance for artificial photosynthesis. Currently, he has over 80 publications in prestigious academic journals such as Nat. Catal., PNAS, J. Am. Chem. Soc., Nat. Commun., Nat. Comput. Sci., Sci. Adv., ACS Catal., etc.
Representative Publications
(1) Gaomou Xu, Tao Wang*. Fewer False Positives in Electrocatalytic Nitrogen Reduction by Synergizing Theory and Experiment. Nat. Comput. Sci. 2023, 3, 994.
(2) Chunli Liu†, Gaomou Xu†, Tao Wang*. Theoretical Approach toward a Mild Condition Haber–Bosch Process on the Zeolite Catalyst with Confined Dual Active Sites. JACS Au 2023, 3, 3374.
(3) Wanghui Zhao†, Gaomou Xu†, Zhaochun He, Cheng Cai, Frank Abild-Pedersen, Tao Wang*. Toward carbon monoxide methanation at mild conditions on dual-site catalysts. J. Am. Chem. Soc. 2023, 145, 8726.
(4) Gaomou Xu, Licheng Sun, Tao Wang*. Demagnetizing Ferromagnetic Catalysts to the Sabatier Optimal of Haber-Bosch Process. 2023, DOI: 10.26434/chemrxiv-2023-fwdzw.
(5) Gaomou Xu†, Cheng Cai†, Tao Wang*. Toward Sabatier Optimal for Ammonia Synthesis with Paramagnetic Phase of Ferromagnetic Transition Metal Catalysts. J. Am. Chem. Soc. 2022, 144, 23089.
(6) Xinyan Liu, Cheng Cai, Wanghui Zhao, Hongjie Peng*, Tao Wang*. Machine Learning-Assisted Screening of Stepped Alloy Surfaces for C1 Catalysis. ACS Catal., 2022, 12, 4252.
(7) Gaomou Xu†, Cheng Cai†, Wanghui Zhao†, Yonghua Liu, Tao Wang*. Rational design of catalysts with earth‐abundant elements. WIREs Comput. Mol. Sci. 2023, 13, e1654.
(8) Zhe Chen†, Chunli Liu†, Licheng Sun, Tao Wang*. Progress of Experimental and Computational Catalyst Design for Electrochemical Nitrogen Fixation. ACS Catalysis, 2022, 12, 8936-8975.
(9) Tao Wang*, Frank Abild-Pedersen*. Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site. Proc. Natl. Acad. Sci. 2021, 118, e2106527118.
(10) Tao Wang*, Jin Sha, Maarten Sabbe, Philippe Sautet*, Marc Pera-Titus*, Carine Michel*. Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls. Nature Communications, 2021, 12, 5100.
(11) Tao Wang, Guomin Li, Xinjiang Cui*, Frank Abild-Pedersen*. Identification of earth-abundant materials for selective dehydrogenation of light alkanes to olefins. Proc. Natl. Acad. Sci. 2021, 118, e2024666118.
(12) Tao Wang, Xinjiang Cui*, Kirsten Winther, Frank Abild-Pedersen*, Thomas Bligaard*, Jens K Nørskov. Theory-Aided Discovery of Metallic Catalysts for Selective Propane Dehydrogenation to Propylene. ACS Catalysis, 2021, 11, 6290.
(13) Xinjiang Cui, Zhangjun Huang, Antoine P. van Muyden, Zhaofu Fei, Tao Wang*, Paul J. Dyson*. Acceptorless dehydrogenation and hydrogenation of N- and O-containing compounds on Pd3Au1(111) facets. Science Advances, 2020, 6, eabb3831.
(14) Tao Wang, Javier Ibañez, Kang Wang, Lin Fang, Maarten Sabbe, Carine Michel, Sébastien Paul, Marc Pera-Titus*, Philippe Sautet*. Rational design of selective metal catalysts for alcohol amination with ammonia. Nature Catalysis, 2019, 2, 773.
(15) Tao Wang, Xinxin Tian, Yongwang Li, Jianguo Wang, Matthias Beller, Haijun Jiao*. Coverage-dependent CO adsorption and dissociation mechanisms on iron surfaces from DFT computations. ACS Catalysis, 2014, 4, 1991.
Google Scholar: https://scholar.google.com.hk/citations?user=0cbmT2YAAAAJ&hl=zh-CN
Research Gate: https://www.researchgate.net/profile/Tao_Wang224
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