First-principles study of CO adsorption and vibration on Au surfaces

Article Abstract:

A CO stretching frequency analysis is presented for the adsorption of CO on various Au(110) surfaces from density functional theory calculations. At room temperature, the adsorption of CO on the ridge of the missing-row reconstructed surface competes in the high pressure regime with more complex adsorption structures where the molecule coadsorbs on the ridge and on adatoms located along the empty troughs of the reconstruction.

Gold, Adsorption, Density functional theory, Chemical properties

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Coverage dependant adsorption of acrolein of acrolein on Pt(111) from a combination of first principle theory and HREELS study

Article Abstract:

A combination of GGA total-energy calculations and vibrational spectra simulations with high-resolution electron energy loss spectroscopy(HREELS) experiments was reported to obtain new insights in the stable adsorption modes of the acrolein molecule of the Pt (111) surface. The simulations help to interact the evolution of the experimental spectra, as a function of gas exposure.

Science & research, All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Acrolein, Research, Spectrum analysis, Spectroscopy, Chemistry, Physical and theoretical, Physical chemistry, Vibrational spectra

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Alloying effects on N-O stretching frequency: a density functional theory study of the adsorption of NO on Pd(sub 3)Mn (100) and (111) surfaces

Article Abstract:

Total energy and N-O stretching frequency calculations for the low-coverage adsorption of NO on palladium-manganese Pd(sub 3)Mn (100) and (111) surfaces on the bases of density-functional theory periodic calculations is presented. A complete description of the different adsorption sites and corresponding N-O vibrations are discussed.

Palladium, Manganese, Structure, Density-functional theory, Atomic properties

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