Reference : Atomistic Simulation of Water Percolation and Proton Hopping in Nation Fuel Cell Membrane
Scientific journals : Other
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/10993/3768
Atomistic Simulation of Water Percolation and Proton Hopping in Nation Fuel Cell Membrane
English
Devanathan, Ram [> >]
Venkatnathan, Arun [> >]
Rousseau, Roger [> >]
Dupuis, Michel [> >]
Frigato, Tomaso [> >]
Gu, Wei mailto []
Helms, Volkhard [> >]
2010
Journal of Physical Chemistry B
American Chemical Society
114
43
13681-13690
Yes (verified by ORBilu)
International
1520-6106
1520-5207
Washington
DC
[en] We have performed a detailed analysis of water clustering and percolation in hydrated Nafion configurations generated by classical molecular dynamics simulations. Our results show that at low hydration levels H(2)O molecules are isolated and a continuous hydrogen-bonded network forms as the hydration level is increased. Our quantitative analysis has established a hydration level (lambda) between 5 and 6 H(2)O/SO(3)(-) as the percolation threshold of Nation. We have also examined the effect of such a network on proton transport by studying the structural diffusion of protons using the quantum hopping molecular dynamics method. The mean residence time of the proton on a water molecule decreases by 2 orders of magnitude when the lambda value is increased from 5 to 15. The proton diffusion coefficient in Nation at a lambda value of 15 is about 1.1 x 10(-5) cm(2)/s in agreement with experiment. The results provide quantitative atomic-level evidence of water network percolation in Nafion and its effect on proton conductivity.
http://hdl.handle.net/10993/3768
10.1021/jp103398b

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