The use of propane fuel in high temperature (120°C) polymer electrolyte membrane (PEM) fuel cells that do not require a platinum group metal catalyst is being investigated in our laboratory. Density functional theory (DFT) was used to determine propane adsorption energies, desorption energies, and transition state energies for both dehydrogenation and hydroxylation reactions on a Ni(100) anode catalyst surface. The Boltzmann factor for the hydroxylation of a propyl species to form propanol and its subsequent desorption was compared to that for the dehydrogenation of a propyl species. The large ratio of the respective Boltzmann factors indicated that the formation of a completely reacted product (carbon dioxide) is much more likely than the formation of partially reacted products (alcohols, aldehydes, carboxylic acids, and carbon monoxide). That finding is evidence for the major proportion of the chemical energy of the propane fuel being converted to either electrical or thermal energy in the fuel cell rather than remaining unused when partially reacted species are formed.
Propane Fuel Cells: Selectivity for Partial or Complete Reaction
