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Theoretical Analysis of CO Adsorption on the Reduced Cr/Silica System

Authors
Journal
Journal of Catalysis
0021-9517
Publisher
Elsevier
Publication Date
Volume
205
Issue
1
Identifiers
DOI: 10.1006/jcat.2001.3416
Keywords
  • Carbon Monoxide
  • Adsorption
  • Infrared Spectroscopy
  • Phillips Catalyst
  • Density Functional Theory
  • Cluster Models
Disciplines
  • Physics

Abstract

Abstract Cluster models are constructed for mononuclear Cr(II) and Cr(III) sites as well as dinuclear Cr(II) sites of the reduced Cr/SiO2-based Phillips catalyst. The binding energies and structures of oligocarbonyl complexes formed at these cluster models have been computed using density functional theory. Furthermore, harmonic frequencies and infrared intensities are calculated for the carbonyl stretching modes of these complexes. The resulting parameters are compared to literature spectra of CO-exposed Phillips catalysts and related model systems. A reassignment is proposed for the infrared spectrum of carbon monoxide on the reduced Cr/silica system.

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