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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Theoretical study of long oligothiophene dications: Bipolaron vs polaron pair vs triplet state. Polaron formation and hopping conduction in hyperbranched polymers: a theoretical approach
- Abstracts: Molecular force measurement in liquids and solids using vibrational spectroscopy. Revisiting Bohr's semiclassical quantum theory
- Abstracts: Dependence of conductivity on the interplay of structure and polymer dynamics in a composite polymer electrolyte
- Abstracts: DNA detection method based on the two-dimensional aggregation and selective desorption of nanoparticle probes
- Abstracts: Intermolecular potentials of mean force of amino acid side chain interactions in aqueous medium. Liquid-structure forces and electrostatic modulation of biomolecular interactions in solution