Journal
POLYMER
Volume 87, Issue -, Pages 181-193Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.polymer.2016.02.011
Keywords
Quantum theory of atoms in molecules (QTAIM) analysis; Density functional theory (DFT) calculation; Proton exchange; Sulfonated membrane; Phosphonated membrane
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Funding
- Research Affairs Division Isfahan University of Technology (IUT), Isfahan
- Renewable-Energy Organization of Iran (REOI)
- National Elite Foundation (NEF)
- Center of Excellency in Sensors and Green Chemistry (IUT)
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Nowadays, designing new proton exchange membranes that will allow fuel cell operation without extensive humidification requirement is a major challenge for polymer chemists. Efforts are made to study sulfonated and phosphonated poly(oxadiazole) (with higher hydrothermal stability) behaviors in the presence of other protogenic groups such as phenolic, amidic, and carboxylic groups. In this study, density functional theory (DFT) is used to examine the structure of poly(oxadiazole)s containing acidic groups. Sulfonated and phosphonated poly(oxadiazole) membranes show similar behaviors in low hydration conditions (E-proton transfer = 20 kcal/mol); however, at higher humidity, sulfonated poly(oxadiazole) membranes show better proton transfer. In contrast, the phosphonate group shows better hydrogen bonding with water molecules. Carboxylic and amide groups reduce the humidity demand of sulfonated poly(oxadiazole) membranes (E-proton transfer = 24 kcal/mol). Phosphonated poly(oxadiazole) membranes containing amide groups do not demonstrate proton dissociation in any hydration conditions and show very strong hydrogen bonds (32-27 kcal/mol). (C) 2016 Elsevier Ltd. All rights reserved.
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