Zeng Research Group
Precise electrocatalyst design through rigorous modeling
Precise electrocatalyst design through rigorous modeling
Our research group harnesses advanced computational modeling to develop practical, 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.
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/
Purdue's super-computing clusters allows us to carry out the complex calculations we need
Find out more: RCAC - Purdue
Code and calculation
Rendering and modeling
Command bank and simulations