Abstract
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.
Highlights
Fuel cells convert the chemical energy of a fuel into electrical energy
This indicates that a niche market for propane fuel cells in rural areas would be profitable prior to a profitable market in urban areas
When the difference in energy between successive calculations was less than 10−3 eV and when the maximum atomic force was less than 0.01 eV/A, the convergence criteria were attained and the atomic geometry was optimized
Summary
Fuel cells convert the chemical energy of a fuel into electrical energy. They can produce more electrical energy from a fuel than either batteries or combustion processes. The cost of delivering conventional electrical power in rural areas is approximately an order of magnitude greater than that in urban areas, even though the price charged by utility companies for electrical power is often similar. A greater capital cost for fuel cells can be accepted in rural areas than in urban areas. This indicates that a niche market for propane fuel cells in rural areas would be profitable prior to a profitable market in urban areas
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