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MSINDO study of water adsorption on NiO surfaces |
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| Authors: | D J Simpson T Bredow A R Gerson |
| Institution: | 1. Ian Wark Research Institute, University of South Australia, Mawson Lakes, Adelaide, SA, 5095, Australia 2. Theoretische Chemie, Universit?t Hannover, Am Kleinen Felde 30, 30167, Hannover, Germany 3. Applied Centre for Structural and Synchrotron Studies, University of South Australia, Mawson Lakes, SA, 5095, Australia |
| Abstract: | The dissociation of water adsorbed on the surface of NiO was investigated by using the semi-empirical SCF MO method MSINDO. Simulations were based on embedded cluster models representing the (100) surface, with and without a monatomic step. The angle formed between the metal adsorption site and the O–H bond associated with water has been found to be critical to the energetics of the dissociation process. Based on this criterion, it was shown that water dissociation is favorable on the stepped surface, but highly unlikely on the planar surface. In addition, the activation energy required for water dissociation in a monatomic NiO step was considerably lower than for dissociation at the planar surface. The high activation energy associated with water dissociation on the planar surface is attributed to the rigidity of the NiO lattice. Dedicated to Prof. K. Jug in honor of his 65th birthday |
| Keywords: | Nickel oxide Water adsorption Semiempirical methods and calculations Dissociation Geometrical criteria Activation energy |
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