[1L11-4]
Ionomers in PEMFC Catalyst Layers: Molecular Dynamics Simulation Approaches
발표자이승걸 (울산과학기술원)
연구책임자이승걸 (울산과학기술원)
Abstract
This presentation introduces a study employing molecular dynamics (MD) simulations to investigate the design and key behaviors of ionomers in the catalyst layers of proton exchange membrane fuel cells (PEMFCs). Focusing on MD simulations and integrating various multiscale computational approaches, including density functional theory (DFT), we examined how factors such as ionomer molecular structure, solvent environment, and nanomaterials influence mass transport properties like proton conductivity and oxygen permeability. In addition, we present results on the oxygen permeability characteristics of high oxygen-permeable ionomers (HOPIs) with different molecular structures. These findings provide fundamental design principles for the development of high-performance and durable fuel cell materials, and are expected to contribute to advancements in next-generation mobility and hydrogen energy technologies.
Acknowledgement: This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (Ministry of Science and ICT, MSIT) (No. RS-2025-02315340).