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Effect of model potential of adsorptive bond on the thermodynamic properties of adsorbed CO molecules on Ni(111) surface
, Article Journal of Physical Chemistry B ; Volume 110, Issue 41 , 2006 , Pages 20435-20444 ; 15206106 (ISSN) ; Parsafar, G ; Sharif University of Technology
American Chemical Society
2006
Abstract
The effect of anharmonicity on the adsorption of CO molecules on the Ni(111) surface has been investigated. The DFT calculations are used to obtain the effective adsorption potential of the CO molecule on the Ni(111) surface. First, using an appropriate slab model, the geometry of adsorption system corresponding to hep, fcc, bridge, and on-top sites with p(2 × 2) arrangement and coverage of 0.25 ML is optimized by the DFT calculations using a plane wave basis set and ultrasoft pseudopotentials; this gives the hep site as the most stable site with De = 185 kJ/mol, for which the equilibrium distance of CO from the surface and C-O bond length on the surface are found to be 1.31 and 1.192 Å,...