Jiayu Peng

Incoming Asst. Prof. @ University at Buffalo, working on ⚛️ + 🤖 →⚡ + 🧪

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I am an incoming Assistant Professor (starting Jan. 2025) in the Department of Materials Design and Innovation at the University at Buffalo. Currently, I am a Postdoctoral Associate in the Department of Materials Science and Engineering at the Massachusetts Institute of Technology (MIT) with Prof. Rafael Gómez-Bombarelli. I obtained my Ph.D. in Materials Science and Engineering from MIT in 2022, advised by Prof. Yang Shao-Horn. I graduated with a B.Sc. in Applied Physics from the University of Science and Technology of China in 2017.

My prior work has led to early-career awards and recognitions, such as the Graduate Student Award from the Materials Research Society and the IUPAC-Zhejiang NHU International Award for Advancements in Green Chemistry for Young Chemists from the International Union of Pure and Applied Chemistry.

My research group will center on understanding and resolving the formidable structural, compositional, and mechanistic complexities of materials and interfaces under harsh electrochemical reaction conditions. We will build physics-based and data-driven machine-learning methods that inherently capture the fundamental laws of materials thermodynamics and surface kinetics from atomistic simulations and electrochemistry. Through this research program, we aim to empower all members to collectively construct AI-facilitated, materials-centric solutions to combat the most recalcitrant societal challenges in sustainability and decarbonization.

Selected Publications

† denotes equal contribution | * denotes corresponding authorship

  1. Data-Driven Physics-Informed Descriptors of Cation Ordering in Multicomponent Perovskite Oxides
    Jiayu Peng, James Damewood, and Rafael Gómez-Bombarelli*
    Cell Reports Physical Science (2024)
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  2. Design Principles for Transition Metal Nitride Stability and Ammonia Generation in Acid
    Jiayu Peng, Juan J. Giner-Sanz, Livia Giordano, William P. Mounfield III, Graham M. Leverick, Yang Yu, Yuriy Román-Leshkov*, and Yang Shao-Horn*
    Joule (2023)
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  3. Human- and Machine-Centred Designs of Molecules and Materials for Sustainability and Decarbonization
    Jiayu Peng, Daniel Schwalbe-Koda, Karthik Akkiraju, Tian Xie, Livia Giordano, Yang Yu, C. John Eom, Jaclyn R. Lunger, Daniel J. Zheng, Reshma R. Rao, Sokseiha Muy, Jeffrey C. Grossman, Karsten Reuter, Rafael Gómez-Bombarelli*, and Yang Shao-Horn*
    Nature Reviews Materials (2022)
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  4. Stability Design Principles of Manganese-Based Oxides in Acid
    Jiayu Peng*, Livia Giordano, Timothy C. Davenport, and Yang Shao-Horn*
    Chemistry of Materials (2022)
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  5. Tunable Metal Hydroxide–Organic Frameworks for Catalysing Oxygen Evolution
    Shuai Yuan†,  Jiayu Peng†, Bin Cai†, Zhehao Huang, Angel T. Garcia-Esparza, Dimosthenis Sokaras, Yirui Zhang, Livia Giordano, Karthik Akkiraju, Yun Guang Zhu, René Hübner, Xiaodong Zou, Yuriy Román-Leshkov*, and Yang Shao-Horn*
    Nature Materials (2022)
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  6. Bismuth Substituted Strontium Cobalt Perovskites for Catalyzing Oxygen Evolution
    Denis A. Kuznetsov†,  Jiayu Peng†, Livia Giordano, Yuriy Román-Leshkov, and Yang Shao-Horn*
    The Journal of Physical Chemistry C (2020)
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