Ab initio and MD studies of the catalyst - Nafion interfacial region in Pem fuel cells

Proton-exchange membrane fuel cells are a promising technology under investigation for the replacement of traditional hydrocarbon fuels for automotive applications. The membrane electrode assembly, one of the components of the PEM fuel cells, is a complex system composed by an ensemble of carbon particles, metallic catalytic nanoparticles, and NAFIONR polymer. The membrane conformation and attachment over a graphite surface were studied using classical molecular dynamics (MD) simulations under different conditions. NAFIONR solvation was examined under the presence of different water contents. The results obtained from the MD simulations were used to build a smaller representation of the system studied at a higher level of theory via an ab initio plane wave approach. All MD simulations were carried out using DL_POLY while the Ab Initio simulations were performed using the quantum ESPRESSO package. This is an abstract of a paper presented at the AIChE Annual Meeting (San Francisco, CA 11/12-17/2006).

Ab initio and MD studies of the catalyst - Nafion interfacial region in Pem fuel cells Conference Paper