Effects of sulfonic group and fluorine on free energy profile of proton confined in the one-dimensional proton conductive channel. (December 2017)

• Record Type: Journal Article
• Authors: Chen, Shaomin; Song, Yuechun; Yang, Boyun; Huo, Jun; He, Gaohong; Zhang, Ning
• Is Part Of: Energy procedia. Volume 142(2017)
• Page Start: 1166
• Page End: 1171
• Publication Date: 2017-12
• Subjects: Functionalized carbon nanotube -- Free energy profile -- Proton -- Molecular Dynamics Simulation; Power resources -- Congresses; Power resources -- Periodicals; Power resources; Conference proceedings; Periodicals; 333.7905
• DOI: 10.1016/j.egypro.2017.12.373
• Languages: English
• ISSNs: 1876-6102

Abstract

Abstract: 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 proton exchange membrane. It is known that sulfonic acid group has a great contribution to the micro segregation in proton exchange membrane of fuel cell. This study employs classical molecular dynamics simulation to investigate the independent effect of sulfonic acid group on the formation of hydrogen bond network confined in the proton conductive channel. The inner wall of CNT is decorated with sulfonic acid groups and/or fluorine to analyze the independent impact of the factors. It is shown that the free energy barrier for hydronium ion exists around the sulfonic acid group. The electronic attraction of fluorine atoms lowers the free energy of hydronium ion in the channel, decreasing the binding energy of sulfonic group to proton.