Density-functional study of the adsorption and vibration spectra of benzene molecules on Pt(111)
Article Abstract:
The adsorption and vibration spectra of benzene molecules on Pt(111) are studied using density-functional theory. Among the six high-symmetry adsorption modes for the molecule, the most stable one corresponds to a bridge site, the C-C bonds in benzene being rotated by 30degrees with respect to the atomic directions on the surface.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
User Contributions:
Comment about this article or add new information about this topic:
Theoretical study on Pt particle adsorbate bonding: Influence of support ionicity and implications for catalysis
Article Abstract:
The influence of the support ionicity on the adsorption of H, CH(sub x), and O on supported Pt particles is investigated using density functional theory (DFT). The findings suggest that the hydrogen and oxygen coverage on Pt particles are strongly determined by the ionicity and acid/base properties of the support.
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: First-principles study of CO adsorption and vibration on Au surfaces. 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
- Abstracts: A DFT study of the adsorption and dissociation of CO on sulfur-precovered Fe(100). Bonding of supported chromium during thermal activation of the CrO(sub x)/SiO(sub 2) (Phillips) ethylene polymerization catalyst
- Abstracts: A complete structural study of the coverage dependence of the bonding of thiophene on Cu(111). Effects of substituents on the structure and bonding of thiophene on Cu(111)
- Abstracts: Density functional theory of water-gas shift reaction on molybdenum carbide. Characterization of molybdenum carbides for methane reforming by TPR, XRD, and XPS
- Abstracts: Ab initio calculation of adsorption to beta-SiC clusters. Surface self-diffusion of organic molecules adsorbed in porous silicon