Jiayu Peng

Postdoctoral Associate, Department of Materials Science and Engineering

Email: jypeng [at] mit [dot] edu


2022: Ph.D. in Materials Science and Engineering, MIT
2017: B.Sc. in Applied Physics, University of Science and Technology of China

Background and Research Interests

During my Ph.D., I developed physics-driven guiding principles (i.e., descriptors) to design new catalysts for clean energy technologies that reduce carbon emissions, generate renewable electricity, and produce green chemicals and fuels. I combined various experimental techniques with first-principles simulations to uncover key material parameters governing the catalytic activity and intrinsic stability of transitional metal compounds, revealing physical rules underlying catalytic performance and highlighting unexplored directions for catalyst optimization.

For my postdoc, I focus on physics-informed, data-driven materials design and optimization for sustainability and decarbonization. Specifically, I am interested in coupling the descriptor-centered approach with machine learning and high-throughput atomistic simulations to elucidate multi-dimensional materials design principles, predict key reaction energetics/dynamics, and accelerate catalyst discovery with co-optimized activity and stability.

External links

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