Theoretical investigation of proton-transfer in different membranes for PEMFC applications in low humidity conditions
详细信息 查看全文
- 作者：Mohammad Reza Molaviana ; 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
- 关键词：Quantum theory of atoms in molecules (QTAIM) analysis ; Density functional theory (DFT) calculation ; Proton exchange ; Sulfonated membrane
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：September 2016
- 年：2016
- 卷：122
- 期：Complete
- 页码：126-138
- 全文大小：3239 K
文摘
- •
Proton exchange was investigated in different polymeric membranes at high temperature.
- •
Poly(benzimidazole) shows better proton transfer than other polymers.
- •
Poly(oxadiazole) shows good hydrogen bond that favored proton hopping mechanism.
- •
Position of acidic groups effects on proton transfer in membrane.