Adsorption and desorption of methanol on Pd(111) and a Pd/V surface alloy

Article Abstract:

The evidence that a hydrogen bond between two neighboring methanol molecules on the Pd(111) surface is necessary to break the C-O bond by the combination of thermal desorption spectroscopy and density functional theory is presented. It is proposed that a complete suppression of the C-O bond cleavage in methanol is possible by changing the electronic structure of the surface due to the formation of a Pd/V surface alloy.

Analysis, Hydrogen bonding, Hydrogen bonds, Electron configuration

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A DFT study of methanol adsorption in 8T rings of chabazite

Article Abstract:

The adsorption of methanol in 8T rings of chabazite on all possible acid sites within the ring using the B3LYP hybrid and the PW91 gradient-corrected functional is studied. The geometries of the adsorption modes with B3LYP and PW91 functional were found to have a major difference between them.

Density functionals, Density functional theory

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Determination of structure and energetics for Gibbs surface adsorption layers of binary liquid mixture 2. Methanol + Water

Article Abstract:

The orientation, structure and energetics of the vapor/methanol-water interface with newly developed techniques in sum frequency generation vibrational spectroscopy were studied. It was found that the methanol-water mixture interface was well ordered in the whole concentration region.

Usage, Vibrational spectra

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