Abstract
AbstractA theoretical study of the interaction of H2O with NiAl(110) surface has been carried out with density functional theory. We have studied that H2O molecule dissociates into OH and H on NiAl(110). We have assumed four possible locations for OH and H on the NiAl(110) surface. The minimum energy for OH molecule and H atom is at the 2AlNi site, but H atom towards a near by surface Ni atom, with the adsorption energy −0.79 eV. Bond length and bond angle of H2O molecule were found to be 0.99 Å and 103.9°, respectively, which are close to gas phase theoretical (exp.) values 0.97 Å (0.96 Å) and 104.8° (104.5° ). The calculated bond length between O and Al (H) is 1.97 Å (0.98 Å). Bond length between H and Ni is found to be 1.55 Å. We have also presented the reaction path for OHH on NiAl(110) surface. Copyright © 2010 John Wiley & Sons, Ltd.
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