Textile Science and Engineering (한국섬유공학회지)

The Korean Fiber Society (한국섬유공학회)
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Molecular Dynamics Simulations on Structural and Mass Transport Properties in the Catalyst Layer of PEMFCs

분자동역학을 이용한 고분자 전해질막 연료전지 촉매층의 구조특성 및 물질 전달 특성 연구

  • Lee, Ji Hee (School of Chemical Engineering, Pusan National University) ;
  • Yim, Sung-Dae (Fuel Cell Laboratory, Korea Institute of Energy Research (KIER)) ;
  • Sohn, Young-Jun (Fuel Cell Laboratory, Korea Institute of Energy Research (KIER)) ;
  • Lee, Seung Geol (School of Chemical Engineering, Pusan National University)
  • 이지희 (부산대학교 응용화학공학부) ;
  • 임성대 (한국에너지기술연구원 연료전지연구실) ;
  • 손영준 (한국에너지기술연구원 연료전지연구실) ;
  • 이승걸 (부산대학교 응용화학공학부)
  • Received : 2022.06.01
  • Accepted : 2022.06.24
  • Published : 2022.06.30
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Abstract

Fuel cells are representative eco-friendly electrochemical devices that convert chemical energy into electrical energy using hydrogen as an energy source. We investigated various factors affecting the performance of the fuel cell in the catalyst layer of polymer electrolyte membrane fuel cell using molecular dynamics simulations. Since the catalyst layer is a key factor in which the electrochemical conversion reaction required for operating the fuel cell occurs, it is essential to understand the molecular transport mechanism in the catalyst layer to optimize the fuel cell performance. In this study, the ionomer film models were constructed based on two types of hydration levels to analyze the effect of the ionomer film thickness and hydration level on the internal nanostructure. In addition, the mechanisms by which these changes in internal nanostructures affect the development of water transport pathways and the transport properties of water molecules, protons, and oxygen were studied.

Keywords

Acknowledgement

이 논문은 정부(과학기술정보통신부)의 재원으로 한국연구재단(기후변화대응 기초원천기술개발과제)의 지원을 받아 작성되었음(NRF-2020M1A2A2080807).

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