Propane Fuel Cells: Selectivity for Partial or Complete Reaction
Figure 3
DFT optimized structures for (a) adsorbed C3H8 (front view) with C–H = 0.11 nm, (b) TS of adsorbed C3H8 dehydrogenation to form a C3H7 species (front view bent) with C–H = 0.17 nm, and (c) adsorbed C3H7 and H species (top view) with C–H = 0.26 nm on a Ni(100) slab.
