Role of sulfonation in the stability, reactivity, and selectivity of poly(ether imide) used to develop ion exchange membranes: DFT study with application to fuel cells

The design of polymer electrolyte membranes for fuel cells must satisfy two equally important fundamental principles: optimization of the reactivity and the selectivity in order to improve the ion transport properties of the membrane as well as its long-term stability in the hydrated state at high t...

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Bibliographic Details
Published in:Journal of molecular modeling 2014-07, Vol.20 (7), p.2325-2325, Article 2325
Main Authors: López-Chávez, Ernesto, Peña-Castañeda, Yésica A., de la Portilla-Maldonado, L. César, Guzmán-Pantoja, Javier, Martínez-Magadán, José Manuel, Oviedo-Roa, Raúl, de Landa Castillo-Alvarado, Fray, Cruz-Torres, Armando
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Computer Simulation
Electric Power Supplies
Equipment Design
Hot Temperature
Ion Exchange
Membranes, Artificial
Models, Chemical
Molecular Medicine
Molecular Structure
Original Paper
Polymers - chemistry
Static Electricity
Structure-Activity Relationship
Sulfonic Acids - chemistry
Theoretical and Computational Chemistry
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Summary:The design of polymer electrolyte membranes for fuel cells must satisfy two equally important fundamental principles: optimization of the reactivity and the selectivity in order to improve the ion transport properties of the membrane as well as its long-term stability in the hydrated state at high temperature (above 100 °C). A study utilizing density functional theory (DFT) to elucidate the effect of the degree of sulfonation on the chemical stability, reactivity, and selectivity of poly(ether imide) (PEI), which allows the ionic transport properties of the membrane to be predicted, is reported here. Sulfonated poly(ether imide) (SPEI) structures with (–SO 3 H) n ( n  = 1–6) groups were built and optimized in order to calculate the above properties as functions of the number of sulfonyl groups. A comparative study demonstrated that the SPEI with four sulfonyl groups in its backbone is the polymer with the properties best suited for use in fuel cells. Figure Spatial distribution of frontier HOMO orbital for SPEI-4
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-014-2325-2