TY - JOUR
T1 - Molecular dynamics study of oxygen transport resistance through ionomer thin film on Pt surface
AU - Kurihara, Yuya
AU - Mabuchi, Takuya
AU - Tokumasu, Takashi
N1 - Funding Information:
This research was supported by the New Energy and Industrial Technology Development Organization (NEDO) of Japan and the Japan Society for the Promotion of Science (JSPS) Grant-in-Aid for JSPS Research Fellow Grant Number JP16J04697 . This work was performed using the supercomputer system of Advanced Fluid Information Research Center, Institute of Fluid Science, Tohoku University.
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/2/28
Y1 - 2019/2/28
N2 - Molecular dynamics simulations were performed to analyze the water content dependence of the oxygen transport resistance through an ionomer thin film on a Pt surface, based on the phenomenological equations which make a correlation between the oxygen flux and the chemical potential. The oxygen transport resistance of the ionomer/Pt interface was found to be much larger than that of other regions, which indicated that the ionomer/Pt interface was dominant for oxygen transport through the ionomer thin film. Moreover, in the conventional method that assumes that the oxygen flux is driven by the concentration gradient, the oxygen transport resistance in the ionomer/Pt interface was found to be underestimated, whereas that in the ionomer/gas interface was found to be overestimated, which was caused by the exclusion of the contribution of the oxygen-film interaction on the oxygen flux. Furthermore, the oxygen transport resistance of the ionomer thin film increased with increasing water content. In particular, in the ionomer/Pt interface the transport resistance increased because the voids in the region were filled with water at a higher water content.
AB - Molecular dynamics simulations were performed to analyze the water content dependence of the oxygen transport resistance through an ionomer thin film on a Pt surface, based on the phenomenological equations which make a correlation between the oxygen flux and the chemical potential. The oxygen transport resistance of the ionomer/Pt interface was found to be much larger than that of other regions, which indicated that the ionomer/Pt interface was dominant for oxygen transport through the ionomer thin film. Moreover, in the conventional method that assumes that the oxygen flux is driven by the concentration gradient, the oxygen transport resistance in the ionomer/Pt interface was found to be underestimated, whereas that in the ionomer/gas interface was found to be overestimated, which was caused by the exclusion of the contribution of the oxygen-film interaction on the oxygen flux. Furthermore, the oxygen transport resistance of the ionomer thin film increased with increasing water content. In particular, in the ionomer/Pt interface the transport resistance increased because the voids in the region were filled with water at a higher water content.
KW - Ionomer thin film
KW - Molecular dynamics simulations
KW - Oxygen transport resistance
KW - Proton exchange membrane fuel cells
UR - http://www.scopus.com/inward/record.url?scp=85059799830&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85059799830&partnerID=8YFLogxK
U2 - 10.1016/j.jpowsour.2019.01.011
DO - 10.1016/j.jpowsour.2019.01.011
M3 - Article
AN - SCOPUS:85059799830
SN - 0378-7753
VL - 414
SP - 263
EP - 271
JO - Journal of Power Sources
JF - Journal of Power Sources
ER -
