Molecular Dynamics Study of Oxygen Diffusivity in Catalyst Layer. (3rd July 2019)

• Record Type: Journal Article
• Authors: Nakauchi, Masataka; Mabuchi, Takuya; Yoshimoto, Yuta; Kaneko, Toshihiro; Kinefuchi, Ikuya; Takeuchi, Hideki; Tokumasu, Takashi
• Is Part Of: ECS transactions. Volume 92:Number 8(2019)
• Page Start: 23
• Page End: 28
• Publication Date: 2019-07-03
• Subjects: Electrochemistry -- Periodicals; Electrochemistry; Periodicals; Electronic journals; Electronic journal; 541.37
• DOI: 10.1149/09208.0023ecst
• Languages: English
• ISSNs: 1938-5862

Abstract

Abstract : Molecular dynamics (MD) simulations have been performed to investigate the oxygen diffusivity incorporating surface diffusion on the ionomer surface in catalyst layer (CL). Oxygen diffusion phenomena in slit pore composed of the ionomer film modeled as a nanopore in CL was analyzed. The residence time of oxygen molecules on the ionomer film increases as the water content increases. The relationship between the residence time and surface distance suggests the directivity of the motion of oxygen molecules on the surface. The probability density functions (PDFs) of the surface distance show the forward motion of oxygen molecules on the surface with increasing the water content. This result indicates that the Knudsen diffusion incorporating the surface diffusion is necessary to consider for an accurate analysis of oxygen diffusion in CL.