Jiayu Peng

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). I obtained my Ph.D. in Materials Science and Engineering from MIT in 2022. 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 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 aims to combine materials physics and surface science with data science and machine learning to elucidate new physical principles and accelerate materials discovery for various clean energy applications. Specifically, My group will center on understanding and optimizing the formidable structural, compositional, and mechanistic complexities of materials and interfaces under diverse essential reaction conditions relevant to negative emissions science and sustainable energy technologies, with a particular focus on electrochemistry and catalysis. We will build physics-based and data-driven machine-learning methods that capture the fundamental laws of materials thermodynamics and surface kinetics from atomistic simulations and electrochemistry to empower all my group members to construct materials-centric solutions for the most urgent societal challenges in sustainability and decarbonization, such as climate change, pollution, energy poverty, and food insecurity.

Selected Publications

† denotes equal contribution | * denotes corresponding authorship

Uniting Activity Design Principles of Anode Catalysts for Direct Liquid Fuel Cells

Daniel J. Zheng†, Jiayu Peng†*, Kaylee McCormack, Hongbin Xu, Jin Soo Kang, Zhenshu Wang, Zhichu Ren, Ju Li, Yuriy Román-Leshkov*, and Yang Shao-Horn*

EES Catalysis (2024)

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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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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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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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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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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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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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