Atomistic simulation of proton transfer ability of Isopoly acid (IPA)/Heteropoly acid (HPA) doped Nafion® 117 for high-temperature fuel cell applications. (15th March 2019)

• Record Type: Journal Article
• Authors: Akbari, Saeed; Hamed Mosavian, Mohammad Taghi; Moosavi, Fatemeh; Ahmadpour, Ali
• Is Part Of: Composites. Number 161(2019)
• Page Start: 402
• Page End: 410
• Publication Date: 2019-03-15
• Subjects: Nafion® 117/heteropoly acid composite membrane -- Proton transport mechanisms -- PEM fuel cells; Composite materials -- Periodicals; Materials science -- Periodicals; Composite materials; Periodicals; Electronic journals; 620.118
• DOI: 10.1016/j.compositesb.2018.12.125
• Languages: English
• ISSNs: 1359-8368

Abstract

Abstract: Polyoxometalate (POM) doped perfluorosulfonic acid (PFSA) membranes are well-investigated electrolytes for high-temperature fuel cell applications. In the present study, classical and quantum molecular dynamics simulation were used to investigate the morphological features and proton transport properties of isopoly acid (IPA)/heteropoly acid (HPA) doped Nafion ® 117. This represents the first application of Anderson-type POM as dopant. The composite membrane matrix contains H3 PW12 O40, H5 IW6 O24, H9 AlW6 O24, and H2 W6 O19 . An anion interaction with the side chain increases its phase segregation. Quantum calculation results show that lifetime and half-life of hydrogen bonds (H-bond) decreases in the order: Nafion ® 117 < IPA doped Nafion ® 117 < HPA doped Nafion ® 117. In the HPA doped Nafion ® 117 matrix, proton can hop faster between H2 O molecules than IPA doped one. The membrane containing Anderson-type HPA with Al as heteroatom shows the least activation energy barrier for proton hopping. Besides, the self-diffusion coefficients of H2 O and H3 O + of composite membrane were also calculated.