Jiayu Peng

I am a Postdoctoral Associate in the Department of Materials Science and Engineering (DMSE) at the Massachusetts Institute of Technology (MIT), supervised by Prof. Rafael Gómez-Bombarelli. I obtained my Ph.D. from MIT DMSE in 2022, advised by Prof. Yang Shao-Horn. Prior to MIT, I graduated with a B.Sc. in Applied Physics from the University of Science and Technology of China in 2017.

During my Ph.D., I developed physics-driven guiding principles to design new catalysts for clean energy technologies that reduce carbon emissions, generate renewable electricity, and produce green chemicals and fuels. I combined advanced characterization techniques with atomistic simulations to uncover key material parameters governing the catalytic activity and intrinsic stability of transitional metal compound catalysts, revealing physical rules underlying their performance and highlighting underexplored directions for catalyst optimization.

My current research focuses on physics-informed, data-driven materials design for decarbonization. I aim to bypass traditional research paradigms that largely rely on chemical intuition and serendipity, which can hardly grapple with balancing the reactivity and durability of functional interfaces and elucidating their intricate, dynamic nature. Combining physical chemistry, descriptors, machine learning, atomistic simulations, and experimental validation, I will couple physics-informed approaches and bleeding-edge data-driven tools to boost materials design out of an immense configurational space of compositions and structures and accelerate their global optimization.

Selected Publications

† denotes equal contribution | * denotes corresponding authorship

Data-Driven, Physics-Informed Descriptors of Cation Ordering in Multicomponent Perovskite Oxides

Jiayu Peng, James Damewood, and Rafael Gómez-Bombarelli*

arXiv (Preprint)

HTML
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)

HTML
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)

HTML
Stability Design Principles of Manganese-Based Oxides in Acid

Jiayu Peng*, Livia Giordano, Timothy C. Davenport, and Yang Shao-Horn*

Chemistry of Materials (2022)

HTML
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)

HTML
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)

HTML