485045.fig.003a
(a)
485045.fig.003b
(b)
485045.fig.003c
(c)
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.