张晓鹏

个人信息Personal Information

副教授

硕士生导师

性别:男

毕业院校:南开大学

学位:博士

所在单位:化工海洋与生命学院

学科:化学工程. 工业催化

电子邮箱:xiaopengzhang@dlut.edu.cn

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Structural Characteristics of Hydrated Protons in Ion Conductive Channels: Synergistic Effect of the Sulfonate Group and Fluorine Studied by Molecular Dynamics Simulation

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论文类型:期刊论文

发表时间:2018-02-01

发表刊物:JOURNAL OF PHYSICAL CHEMISTRY C

收录刊物:SCIE、EI

卷号:122

期号:4

页面范围:1982-1989

ISSN号:1932-7447

摘要:The performance of the proton exchange membrane depends on several factors including membrane backbone and side chain, channel size and connectivity, temperature, pressure, electric field, hydration level, etc. However, it is impossible to separately investigate the independent effect of each factor on proton transfer in the membrane. The synergistic relationship between the proton conductive channel environment and the hydrated proton structure plays a decisive role in understanding the mechanism of proton transfer through the proton exchange membrane. In this paper, classical molecular dynamics simulation is adopted to investigate the independent effects of the sulfonate group and fluorine on the confined hydrogen bond network in the proton conductive channel, which is modeled using single-walled carbon nanotubes decorated with sulfonate groups and fluorine atoms. The free energy profile and hydrogen bond arrangement suggest that the aggregated sulfonate groups help trap hydrated protons, and fluorination facilitates the proton dissociation in the proton conductive channel. This is further verified by coordination number of the sulfonate group and hydronium dissociation. Fluorination also maintains the continuous proton transfer by stabilizing the confined hydrogen bond connectivity. These findings provide the understanding of the synergistic effects of the sulfonate group and fluorine on proton transfer along the proton conductive channel of Nafion.