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

Autor:	Knut J. Børve, Øystein Espelid
Rok vydání:	2002
Předmět:	Stereochemistry Infrared Binding energy chemistry.chemical_element Infrared spectroscopy Catalysis Chromium chemistry.chemical_compound chemistry Transition metal Physical chemistry Density functional theory Physical and Theoretical Chemistry Phillips catalyst Carbon monoxide
Zdroj:	Journal of Catalysis. 205:177-190
ISSN:	0021-9517
DOI:	10.1006/jcat.2001.3416
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fe04e7c3f2f7d44af664236e07e8fc1b https://doi.org/10.1006/jcat.2001.3416 Zobrazit plný text záznamu Full Text from ScienceDirect