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Quantum Mechanical Calculations of the Degradation in Perfluorinated Membranes Used in Fuel Cells

Yu, Ted H. and Merinov, Boris V. and Goddard, William A., III (2018) Quantum Mechanical Calculations of the Degradation in Perfluorinated Membranes Used in Fuel Cells. In: The Chemistry of Membranes Used in Fuel Cells: Degradation and Stabilization. John Wiley & Sons, Inc. , Hoboken, NJ, pp. 241-269. ISBN 9781119196051.

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Proton exchange membrane fuel cells (PEMFCs) convert the energy of chemical reactions to electricity, with hydrogen as fuel and water as its main waste product. Currently the highly used Nafion membranes do not meet the 6,000 and 20,000 h operational requirement for cars and buses. In order to improve this characteristic, it is important to understand the mechanism responsible for membrane degradation in PEMFC. Based on the various scenarios studied, the most energetically favorable degradation mechanism in PEMFC occurs when H2 gas from the anode reacts with HO• from the cathode and generates H•. During concentrated HO• experiments such as Fenton or HOOH vapor test, the environment contains a high concentrations of hydroxyl radicals and water, but no O2 and H2 gas. Computational simulations are efficient tools for clarifying the Nafion degradation process, which were investigated using first principles quantum mechanics (QM) methods, density functional theory (DFT).

Item Type:Book Section
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URLURL TypeDescription Chapter
Yu, Ted H.0000-0003-3202-0981
Merinov, Boris V.0000-0002-2783-4262
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2018 John Wiley & Sons, Inc.
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Record Number:CaltechAUTHORS:20210605-224527637
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:109405
Deposited By: Donna Wrublewski
Deposited On:07 Jun 2021 17:50
Last Modified:07 Jun 2021 17:50

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