4566-AC5 PROTON TRANSFER IN PHOSPHORIC ACID BASED FUEL CELL MEMBRANES Joel R. Fried, Chemical and Materials Engineering Initial phosphoric acid (PA) studies.

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4566-AC5 PROTON TRANSFER IN PHOSPHORIC ACID BASED FUEL CELL MEMBRANES Joel R. Fried, Chemical and Materials Engineering Initial phosphoric acid (PA) studies DFT and Moller Plesset calculations Comparable X3LYP/ & MP2/aug-cc-pTVZ results Dipole moment of 0.461 D Proton affinity 196 kcal/mol ADMP results using X3LYP/60-31+G(d,p) Five PA molecules at 450 K Average of 5 proton transfer steps for every 100 fs Molecular dynamics (COMPASS force field) PA diffusion coefficient: 1.5x10-6 cm2/s at 298 K X3LYP/aug-cc-pVTZ ADMP results using X3LYP/6-31+G(d,P) at 450 K after 139 fs showing PT of hydrogen 29 between oxygen atoms 28 and 35 450 PA molecules