Nanoscale Building Blocks for the Development of Novel Proton Exchange Membrane Fuel Cells

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• 作者：Eunja Kim ; Philippe F. Weck ; Naduvalath Balakrishnan ; Chulsung Bae
• 刊名：Journal of Physical Chemistry B
• 出版年：2008
• 出版时间：March 20, 2008
• 年：2008
• 卷：112
• 期：11
• 页码：3283 - 3286
• 全文大小：252K
• 年卷期：v.112,no.11(March 20, 2008)
• ISSN：1520-5207

文摘

We propose a new type of sulfonated aromatic polyarylenes as candidate building blocks for proton exchangemembranes. Density functional theory calculations and ab initio molecular dynamics simulations suggest thatdesulfonation is limited at high temperatures, owing to the strong aryl-SO₃H bond induced by the electron-deficient aromatic ring, and that the proposed polymers exhibit good thermomechanical stability due to therobust aromatic main-chain repeating unit. Simulations also emphasize the importance of the Grotthuss-typemechanism, with interconversion between Eigen (H₉O₄⁺) and Zundel cations (H₅O₂⁺) as limiting structures,for the hydrated proton transport in the vicinity of the sulfonic acid groups.