Hydrated Proton Transfer in Nafion117 Membrane

Abstract:

The proton transfer impedance in the proton exchange membrane is the main impedance of PEM fuel cells. In this paper, the molecular model of the hydrated proton transfer in the Nafion117 membrane is established based on the basic principle of molecular dynamics; the effects of temperature and water content on the proton transfer are analyzed. The results reveal that the hydronium ion clusters H₅O₂⁺ is the main structure style of the hydrated proton transfer in the proton exchange membrane; with the increase of the temperature, the thermal motion of particles accelerates, which leads to the hydrated proton diffusion speed up; when the water content increases, the hydrated proton diffusion coefficient increases. The results are very helpful to understand the proton transfer in the membrane.

• Periodical: Applied Mechanics and Materials (Volumes 672-674)
• Pages: 634-637
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.672-674.634
• Online since: October 2014
• Authors: Zhi Jie Li, Fang Hui Zhang, Hong Sun*, Ye Wan
• Keywords: Diffusion Coefficient, Mass Transfer, Molecular Dynamic (MD), Proton Exchange Membrane

References

[1] Brandell D, Karo J, Liivat A, et al, Molecular dynamics studies of the Nafion, Dow and Aciplex fuel-cell polymer membrane systems, Journal of Molecular Modeling. 13 (2007) 1039-1046.

DOI: 10.1007/s00894-007-0230-7

[2] Devanathan R, Venkatnathan A, Dupuis M, Atomistic simulation of nafion membrane. 2. dynamics of water molecules and hydronium ions, The Journal of Physical Chemistry B. 111 (2007) 13006-13013.

DOI: 10.1021/jp0761057

[3] Selvan M E, He Q, CalvoMunoz E M, et al, Molecular dynamic simulations of the effect on the hydration of nafion in the presence of a platinum nanoparticle, The Journal of Physical Chemistry C. 116 (2012) 12890-12899.

DOI: 10.1021/jp3020436

[4] Hofmann Detlef W. M, Kuleshova Liudmila, D'Aguanno, et al, Investigation of water structure in nafion membranes by infrared spectroscopy and molecular dynamics simulation, The Journal of Physical Chemistry B. 113 (2009) 632-639.

DOI: 10.1021/jp806761h

[5] Karo J, Aabloo A, Thomas J O, et al, Molecular dynamics modeling of proton transport in nafion and hyflon nanostructures, The Journal of Physical Chemistry B. 114 (2010) 6056-6064.

DOI: 10.1021/jp903288y

[6] Hong S, Liejin G, Hongtan L, et al, Transport characteristics of water and proton in membrane of PEM fuel cells, Journal of Chemical Industry and Engineering (China). 56 (2005) 1081-1085.

[7] Moilanen D E, Spry D B, Fayer M D, Water dynamics and proton transfer in nafion fuel cell membranes, Langmuir. 24 (2008) 3690-3698.

DOI: 10.1021/la703358a

[8] Choe Y, Tsuchida E, Ikeshoji T, et al, Nature of water transport and electro-osmosis in nafion: insights from first-principles molecular dynamics simulations under an electric field, The Journal of Physical Chemistry B. 112 (2008) 11586-11594.

DOI: 10.1021/jp8041878

[9] Sun H, Sun Z, Wu Y, Proton transfer mechanism in perfluorinated sulfonic acid polytetrafluoroethylene, International Journal of Hydrogen Energy. 37 (2012) 12821-12826.

DOI: 10.1016/j.ijhydene.2012.05.096

[10] Kreuer K, Paddison S J, Spohr E, et al, Transport in proton conductors for fuel-cell applications: simulations, elementary reactions, and phenomenology, Chemical Reviews. 104 (2004) 4637-4678.

DOI: 10.1021/cr020715f

[11] Han J, Zhou X, Liu H, Ab initio simulation on the mechanism of proton transport in water, Journal of Power Sources. 161 (2006) 1420-1427.

DOI: 10.1016/j.jpowsour.2006.05.017