A first principles study of water dissociation on small copper clusters.

Water dissociation on copper is one of the rate-limiting steps in the water-gas-shift (WGS) reaction. Copper atoms dispersed evenly from freshly made catalyst segregate to form clusters under the WGS operating conditions. Using density functional theory, we have examined water adsorption and dissociation on the smallest stable 3-dimensional copper cluster, Cu(7).