Proton transfer reaction in poly (2, 5-polybenzimidazole) doping with H3PO4》.pdf

i n t e r n a t i o n a l j o u r n a l o f h y d r o g e n e n e r g y 3 9 ( 2 0 1 4 ) 1 3 8 0 8 e 1 3 8 1 5 Available online at ScienceDirect journal homepage: /locate/he Proton transfer reaction in poly (2, 5-polybenzimidazole) doping with H3PO4 Hong Sun a,*, Jiaji Zuo a, Xun Wang b, Ye Wan c a Department of Transportation and Mechanical Engineering, Shenyang Jianzhu University, Shenyang 110168, China b Department of Science, Shenyang Jianzhu University, Shenyang 110168, China c Department of Material Science and Engineering, Shenyang Jianzhu University, Shenyang 110168, China a r t i c l e i n f o a b s t r a c t Article history: Based on Molecular Dynamics and quantum mechanics, proton transfer reaction in the Received 4 November 2013 poly (2, 5-polybenzimidazole) (ABPBI) used as the high temperature proton exchange Received in revised form membrane is simulated by the molecule simulation method and the influences of cell 19 February 2014 temperature and doping content of phosphoric acid (H PO ) in the ABPBI on the proton 3 4 Accepted 16 March 2014 transfer are analyzed in this paper. The results show that the doping content of H3PO4 in Available online 14 April 2014 the ABPBI controls the proton transfer mechanism; the proton transfer rate in the ABPBI increases with the increase of the temperature due to the growth of transfer reactivity; and Keywords: