We used long-range corrected density functional theory to investigate the proton conductivity of sulfonated polybenzophenone (SPK) block-copolymer hydrocarbon membranes to ascertain the reasons why this fails to give higher proton conductivities against Nafion at relatively low humidity conditions. The results show that a minimum of three water molecules is required to detach a proton from the hydrophilic component of sulfonic acid groups in both membranes. However, natural bonding orbital (NBO) calculations indicated that the electrons of SPK are more localized around oxygen atoms of SO3̅ leading to poor protons conductivities than those of Nafion.

Molecular Modelling of Sulfonated Polybenzophenone (SPK) Block-Copolymer Hydrocarbon Membranes for Fuel Cell Applications

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27th CRSI National Symposium in Chemistry

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