Propane Fuel Cells: Selectivity for Partial or Complete Reaction

Figure 9

Propyl dehydrogenation (allyl radical formation): top views of DFT optimized structures for (a) initial state: adsorbed propyl (*C₃H₇) with C–H = 0.11 nm, and (b) TS: adsorbed allyl (*C₃H₆) and hydrogen (*H) species with C–H = 0.18 nm on a Ni(100) slab (3×3×1 unit cell system).

(a)

(b)