Theoretical study of bonding of carbon trioxide and carbonate on Pt(111): relevance to the interpretation of 'in situ' vibrational spectroscopy

Article Abstract:

Ab initio cluster model approach within the Hartee-Fock and density functional theory based methods were used to investigate the interaction of carbon trioxide and carbonate with Pt(111). Results revealed a very similar equilibrium structure of adsorbed carbon trioxide and carbonate. Moreover, some of the vibrational spectra of the adsorbed species were not comparable to those of carbonato complexes.

Research, Platinum, Molecular structure, Adsorption, Carbonates, Carbon compounds, Vibrational spectra

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Production and characterization of stable superhydrophobic surfaces based on copper hydroxide nanoneedles mimicking the legs of water striders

Article Abstract:

A simple and economic method for production and characterization of stable superhydrophobic surfaces from thin copper layers coated on arbitrary solid substrates is described. The superhydrophobic surfaces have high contact angles and a low tilt angle and theses surfaces cause a much larger curvature force than that of a thiol-treated smooth copper wire.

Water, Hydrophobic effect

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Theoretical interpretation of the IR spectrum of propyne on Cu(111)

Article Abstract:

The study analyzed the IT spectrum of propyne adsorbed on Cu(111) using first-principles density functional periodic slab calculations. The results indicated that theoretical methods might be of great utility to interpret the vibrational spectra of adsorbed complex molecules and to confirm the validity of some assignments.

Cyclic Crude and Intermediate Manufacturing, Propylene, Infrared spectroscopy, Structure

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