Periodic DFT study of the Pt(111): a p(1x1) atomic oxygen interaction with the surface

Article Abstract:

A periodic slab model which varied the number of layers from two to four, was used to investigate the p(1x1) adsorption of atomic oxygen on the fcc and hcp three-fold hollow site of a Pt(111) surface. The CRYSTAL95 ab initio program was used along with the density functional method with local spin density approximation. The three-layer slab model was a good compromise between accuracy and the computational time. A delocalized interaction of the oxygen adatoms to the surface was indicated by the three-dimensional difference electron density plots.

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Role of adsorbed surface oxygen in the adsorption of NO on alkaline earth oxides and Pt-promoted CaO surfaces

Article Abstract:

A study was conducted to show the formation of adsorbed surface oxygens on CaO, SrO, and BaO during exposure to N2O and that their presence influences room-temperature NO adsoprtion. The presence of adsorbed oxygen species increases the total amount of adsorbed nitric oxide for CaO and BaO substrates while the adsorbed intermediated was stabilized for SrO. In addition, nitric oxide bond dissociation correlated with nitric oxide adsorption.

Nitric oxide, Oxides, Surfaces (Materials), Alkalies, Surfaces (Technology)

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Effect of illumination on the preferred oxygen initial adosoption sites at Si(111)7x7 surface

Article Abstract:

The surface of a p-Si(111)7x7 surface was exposed to oxygen and the effects of illumination were studied.

Observations, Catalyst supports

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