Cluster calculations of intermediate states in the catalyzed conversion of CH3OH to CH2O on a Cu (100) surface
Yazarlar (2)
Jan Paul
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Catalysis | ||
| Makale Dili | – | Basım Tarihi | 12-1983 |
| Cilt / Sayı / Sayfa | 84 / 2 / 288–296 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/0021951783900027 | ||
| UAK Araştırma Alanları |
Dedektör Teknolojisi
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| Özet |
| The Hartree-Fock-Slater (HFS) calculations of a CH3OCu5 cluster symbolizing methoxide bound to a Cu(100) surface are presented. Adsorption geometry, molecular orbitals, and symmetry properties of the CH3O group in terms of one-electron energies, charge distributions, and partial densities of states (PDOS) are discussed. A comparison of calculated ionization energies and measured binding energies supports the occupation by methoxide of the hollow adsorption site. The electron distribution of the hydrogen atoms has been analyzed for different geometries and is shown to be a sensitive probe of the oxidation from methoxide (CH3O)/methyl (CH3) to formaldehyde (CH2O)/methylene (CH2). |
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