Ab initio modeling of the metal-support interface: the interaction of Ni, Pd, and Pt on MgO(100)

Article Abstract:

The interaction of Ni, Pt and Pd on MgO was investigated using cluster models and several ab initio methods. The case of a single Pd atom with acidic and basic sites of the MgO(100) surface was selected to evaluate the adequacy of a variety of ab initio wave functions and density functional theory techniques. Experimental results showed that ab initio and density functional theory methods produce the same description when large basis sets and extensive treatment of the many-body effects are taken into consideration in the ab initio cluster model wave function.

Platinum compounds, Magnesium oxide, Nickel compounds

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Chemisorption and transformation of CHx fragments (x = 0-3) on a Pd(111) surface: a periodic density functional study

Article Abstract:

The chemisorption and transformation of CHx fragments (x = 0-3) on a Pd(111) surface were investigated using density functional periodic calculations. Experimental results showed that the binding energy decreases as the number of H atoms increases. In addition, the CHx fragment appears to restore its tetravalency on the surface, with carbon and the CH fragment preferring a hollow site. CH2 was found to be preferentially in a bridge while CH3 is on top of a Pd atom.

Usage, Density functionals, Density functional theory, Hydrocarbon research

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Chemisorption of benzene on Pt (111), Pd (111), and Rh (111) metal surfaces: a structural and vibrational comparison from first principles

Article Abstract:

A comparative study of the chemisorption of benzene on three (111) transition metal surfaces of platinum (Pt), palladium(Pd) and rhodium (Rh) is presented. The result reveals the relative adsorption energies on Rh, Pt, and Pd, and on brio30 structures and hcp0 sites.

Petrochemical Manufacturing, Benzene, Surface chemistry, Aromatic compounds

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