Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 114, Issue 43, Pages 13681-13690Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp103398b
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Funding
- U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division [DE-AC05-76RL01830]
- Office of Science of DOE [DE-AC02-05CH1123]
- DFG
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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.
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