1. 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 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