An ab initio study of the primary hydration and proton transfer of CF3SO3H and CF3O(CF2)2SO3H: Effects of the hybrid functional and inclusion of diffuse functions

Article ID	Journal	Published Year	Pages	File Type
1297330	Solid State Ionics	2011	8 Pages	PDF

Abstract

âº Proton dissociation first occurred in each system upon addition of 3 H2O molecules. âº A solvent separated state was found in each system upon addition of 4 H2O molecules. âº Enhanced electron withdrawing of the Î² CF2 did not affect water binding energies. âº Inclusion of diffuse functions had negligible effects on the structural parameters. âº Nearly identical results were obtained using the X3LYP and B3LYP functional.

Keywords

Perfluorosulfonic acid Proton transfer electronic structure Proton exchange membrane Basis set ionomer