Ab initio cluster model study of the chemisorption of CO on low-index platinum surfaces

Article Abstract:

The adsorption of CO on the Pt{100}, Pt{110} and Pt{111} surfaces was investigated sing cluster model representations of the different surfaces and ab initio calculations. Results showed that the calculated equilibrium structures and vibrational spectra are independent of the cluster model, but the computed interaction energies are very sensitive to it. An analysis of the chemisorption bond using the constrained space orbital variation method revealed that the initial Pauli repulsion is the main contributing factor to the difference in the vibrational frequency of chemisorbed CO.

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Revisiting acido-basicity of the MgO surface by periodic density functional theory calculations: Role of the surface topology and ion coordination on water dissociation

Article Abstract:

The structure of surface defects and their behavior toward water by quantum chemical calculations are studied by using density functional theory (DFT) calculations for periodic systems. Thermodynamic calculations have helped in determining the state of the surface as a function of temperature at a given pressure, thereby revealing the roles of surface topology and ions coordination on water dissociation.

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Selectivity control for the catalytic 1,3-butadiene hydrogenation on Pt(111) and Pd(111) surfaces: Radical versus closed-shell intermediates

Article Abstract:

The hydrogenation of 1,3-butadiene to different C4H8 species on both Pd(111) and Pt(111) surfaces is studied by means of periodic slabs and density functional theory (DFT). The adsorption structures for the various mono- and dihydrogenated butadiene intermediates adsorbed on both metal surfaces are reported.

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