Zeng Research Group
AI/SI-Accelerated Computational Discovery, Design and Development of Catalysts and Interfaces
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Our Mission
Our Mission
Our research group harnesses advanced computational modeling to develop practical and sustainable energy solutions. We focus on enhancing the catalytic activity and durability of hydrogen fuel cells and water electrolysis through density functional theory (DFT) surface calculations and data-driven materials design.
By bridging quantum-level understanding with real-world applications, we aim to advance next-generation electrocatalysts and accelerate the global transition to a clean hydrogen economy.
DFT Simulations
DFT Simulations
By integrating machine learning with density functional theory (DFT) calculations through the Atomic Simulation Environment (ASE), our group models catalytic reactions under realistic operating conditions.
ASE: https://ase-lib.org/
High-Performance Computing
High-Performance Computing
Purdue's super-computing clusters allow us to carry out the complex calculations we need
Find out more: RCAC - Purdue
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