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Titel: Kinetics and Thermodynamics of CO Oxidation by (TiO2)6
VerfasserIn: Kaur, Navjot
Goel, Neetu
Springborg, Michael
Molayem, Mohammad
Sprache: Englisch
Titel: Molecules
Bandnummer: 26
Heft: 21
Verlag/Plattform: MDPI
Erscheinungsjahr: 2021
Freie Schlagwörter: catalytic effects
metal-oxide clusters
temperature effects
DDC-Sachgruppe: 500 Naturwissenschaften
Dokumenttyp: Journalartikel / Zeitschriftenartikel
Abstract: Molecular level insights into the mechanism and thermodynamics of CO oxidation by a (TiO2)6 cluster have been obtained through density functional calculations. Thereby, in this study, as an example, two different structural isomers of (TiO2)6 are considered with the purpose of understanding the interplay between local structure and activity for the CO oxidation reaction. Active sites in the two isomeric forms were identified on the basis of global and local reactivity descriptors. For the oxidation of CO to CO2, the study considered both sequential and simultaneous adsorption of CO and O2 on (TiO2)6 cluster through the ER and LH mechanisms, respectively. Three different pathways were obtained for CO oxidation by (TiO2)6 cluster, and the mechanistic route of each pathway were identified by locating the transition-state and intermediate structures. The effect of temperature on the rate of the reaction was investigated within the harmonic approximation. The structure-dependent activity of the cluster was rationalized through reactivity descriptors and analysis of the frontier orbitals.
DOI der Erstveröffentlichung: 10.3390/molecules26216415
Link zu diesem Datensatz: urn:nbn:de:bsz:291--ds-349957
hdl:20.500.11880/32029
http://dx.doi.org/10.22028/D291-34995
ISSN: 1420-3049
Datum des Eintrags: 8-Dez-2021
Fakultät: NT - Naturwissenschaftlich- Technische Fakultät
Fachrichtung: NT - Chemie
Professur: NT - Prof. Dr. Michael Springborg
Sammlung:SciDok - Der Wissenschaftsserver der Universität des Saarlandes

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