Cluster and periodic DFT calculations of MgO/Pd(CO) and MgO/Pd(CO)2 surface complexes

Article Abstract:

Gradient-corrected DFT approach was used to investigate the bonding and vibrational properties of Pd(CO) and Pd(CO)2 complexes formed at the (100) surface of MgO. Two complementary approaches were used for the calculation of the electronic properties and the results show that the two methods gave similar answers if sufficiently large supercells were used.

Magnesium Compounds, Density functionals, Density functional theory

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Interaction of Ag, Rh, and Pd atoms with MgO thin films studied by the CO probe molecule

Article Abstract:

The interaction of carbon monoxide with Ag, Rh, and Pd atoms deposited on MgO thin films is studied by thermal desorption and Fourier transform infrared spectroscopies. The results indicate that the deposition of metal atoms on the MgO films is followed by complex diffusion mechanisms, which depend quite strongly on the nature of the metal-MgO bond.

Silver, Magnesium Oxide, Rhodium

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Role of surface defects in the activation of supported metals: a quantum-chemical study of acetylene cyclotrimerization on Pd1/MgO

Article Abstract:

The principle density functional calculations carried on the catalytic activity of isolated palladium (Pd) atoms deposited on different magnesium oxide (MgO) surface sites. It is observed that the reaction is catalyzed by size-selected Pd and that even a single palladium atom deposited on MgO is enough for the reaction to occur.

Observations, Chemical reactions, Quantum chemistry, Acetylene

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