485045.fig.009a
(a)
485045.fig.009b
(b)
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 ( unit cell system).