Propane Fuel Cells: Selectivity for Partial or Complete Reaction
Figure 6
Water dissociation: top views of DFT optimized structures for (a) adsorbed H2O (initial state) with O–H = 0.10 nm, (b) TS: adsorbed OH and H species with O–H = 0.16 nm, and (c) dissociated OH and H species with O–H = 0.18 nm on a Ni(100) slab ( unit cell system).
