Sulfonated or phosphonated membranes? DFT investigation of proton exchange in poly(oxadiazole) membranes
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- 作者：Amir Abdolmalekia ; b ; abdolmaleki@cc.iut.ac.ir" class="auth_mail" title="E-mail the corresponding author ; amirabdolmaleki@yahoo.com" class="auth_mail" title="E-mail the corresponding author ; Kiamars Eskandaria ; Mohammad Reza Molaviana
- 关键词：Quantum theory of atoms in molecules (QTAIM) analysis ; Density functional theory (DFT) calculation ; Proton exchange ; Sulfonated membrane ; Phosphonated membrane
- 刊名：Polymer
- 出版年：2016
- 出版时间：22 March 2016
- 年：2016
- 卷：87
- 期：Complete
- 页码：181-193
- 全文大小：2564 K
文摘
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Sulfonate and phosphonate groups have same proton transfer energy at low humidity.
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Sulfonate group show better proton transfer than phosphonate group at high humidity.
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With the second protogenic group, sulfonated membranes show better proton transfer.
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The second protogenic group reduces proton transfer of phosphonated membranes.