Adsorbate-adsorbate interactions and chemisorption at different coverages studied by accurate ab initio calculations: CO on transition metal surfaces

Article Abstract:

The results for CO chemisorption at different coverages using density functional theory with generalized gradient approximation (DFT-GGA) plus the first principles extrapolation procedure for accurate chemisorption energies are presented. The values for E(sub chem) at higher coverage with CO occupying different sites and in different patterns show the experimentally observed structure to have the most favorable E(sub chem) within the selection of adsorbate arrangements modeled.

Analysis, Usage, Adsorption, Density functionals, Density functional theory, Properties

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Size and structure dependence of carbon monoxide chemisorption on cobalt clusters

Article Abstract:

A series of ab initio calculations to investigate changes in the structural and magnetic properties of pristine cobalt clusters upon CO chemisorption is carried out. The calculated chemisorption energies of CO molecules as a function of the cluster size and structure and as a function of surface coverage are presented.

Science & research, All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Cobalt Compounds, Research, Clusters (Chemistry), Structure

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A comparative study of the p(2 x 2)-CO/M(111), M=Pt,Cu,Al chemisorption systems

Article Abstract:

A hybrid computational approach is employed to study CO chemisorption on the M(111), M=Pt,Cu,Al surfaces. Hence a detailed molecular orbital based picture describing surface-CO bonding for CO chemisorbed on late transition metal, noble metal and main group surfaces can be constructed.

Nonferrous Metals, Primary Metal Manufacturing, Primary Nonferrous Metals, Observations, Chemical bonds, Molecular orbitals

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