|
个人信息Personal Information
教授
博士生导师
硕士生导师
任职 : 精细化工全国重点实验室主任，教育部智能材料化工前沿科学中心执行主任，大连理工大学膜科学与技术研究开发中心主任
性别：女
毕业院校：中国科学院大连化物所
学位：博士
所在单位：化工学院
学科：化学工程. 膜科学与技术. 生物医学工程
联系方式：hgaohong@dlut.edu.cn
电子邮箱：hgaohong@dlut.edu.cn
Hydroxide ion transfer in anion exchange membrane: A density functional theory study
点击次数：
论文类型：期刊论文
发表时间：2016-05-04
发表刊物：INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
收录刊物：SCIE、EI
卷号：41
期号：16
页面范围：6877-6884
ISSN号：0360-3199
关键字：Anion exchange membrane; Rotation; Hydrogen bond; Hydroxide ions transport mechanism; Density functional theory
摘要：A theoretical investigation of hydroxide ion transport mechanism in quaternary ammonium functionalized polystyrene (QAPS) anion exchange membrane (AEM) was studied by density functional theory (DFT). The results showed that there were two steps for OH transferring through QAPS-AEM. The first step was the movement of OH- in water channel, which was induced by frequently forming and breaking of hydrogen bonds (H-bonds) between H2O and OH-. The second step was that OH- transferred across the quaternary ammonium (QA) groups by following the rotation about C-C single bond, which was the rate-determining step for OH- transferring in QAPS-AEM. We presented that the ionic groups on the side chain of polymer with smaller space steric should provide higher ion conductivity due to their lower rotation energy barriers. Copyright (C) 2016, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.