485045.fig.006a
(a)
485045.fig.006b
(b)
485045.fig.006c
(c)
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).