Kinetics and Thermodynamics of CO Oxidation by (TiO<sub>2</sub>)<sub>6</sub>

Molecular level insights into the mechanism and thermodynamics of CO oxidation by a (TiO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></sema...

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Autores principales:	Navjot Kaur, Neetu Goel, Michael Springborg, Mohammad Molayem
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	catalytic effects metal-oxide clusters temperature effects Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/99bb14df0afd4fe19351ccc9e3a7ffdf
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spelling	oai:doaj.org-article:99bb14df0afd4fe19351ccc9e3a7ffdf2021-11-11T18:26:04ZKinetics and Thermodynamics of CO Oxidation by (TiO<sub>2</sub>)<sub>6</sub>10.3390/molecules262164151420-3049https://doaj.org/article/99bb14df0afd4fe19351ccc9e3a7ffdf2021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6415https://doaj.org/toc/1420-3049Molecular level insights into the mechanism and thermodynamics of CO oxidation by a (TiO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>6</mn></msub></semantics></math></inline-formula> cluster have been obtained through density functional calculations. Thereby, in this study, as an example, two different structural isomers of (TiO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>6</mn></msub></semantics></math></inline-formula> 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 CO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>, the study considered both sequential and simultaneous adsorption of CO and O<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> on (TiO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>6</mn></msub></semantics></math></inline-formula> cluster through the ER and LH mechanisms, respectively. Three different pathways were obtained for CO oxidation by (TiO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>6</mn></msub></semantics></math></inline-formula> 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.Navjot KaurNeetu GoelMichael SpringborgMohammad MolayemMDPI AGarticlecatalytic effectsmetal-oxide clusterstemperature effectsOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6415, p 6415 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	catalytic effects metal-oxide clusters temperature effects Organic chemistry QD241-441
spellingShingle	catalytic effects metal-oxide clusters temperature effects Organic chemistry QD241-441 Navjot Kaur Neetu Goel Michael Springborg Mohammad Molayem Kinetics and Thermodynamics of CO Oxidation by (TiO<sub>2</sub>)<sub>6</sub>
description	Molecular level insights into the mechanism and thermodynamics of CO oxidation by a (TiO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>6</mn></msub></semantics></math></inline-formula> cluster have been obtained through density functional calculations. Thereby, in this study, as an example, two different structural isomers of (TiO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>6</mn></msub></semantics></math></inline-formula> 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 CO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>, the study considered both sequential and simultaneous adsorption of CO and O<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> on (TiO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>6</mn></msub></semantics></math></inline-formula> cluster through the ER and LH mechanisms, respectively. Three different pathways were obtained for CO oxidation by (TiO<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>6</mn></msub></semantics></math></inline-formula> 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.
format	article
author	Navjot Kaur Neetu Goel Michael Springborg Mohammad Molayem
author_facet	Navjot Kaur Neetu Goel Michael Springborg Mohammad Molayem
author_sort	Navjot Kaur
title	Kinetics and Thermodynamics of CO Oxidation by (TiO<sub>2</sub>)<sub>6</sub>
title_short	Kinetics and Thermodynamics of CO Oxidation by (TiO<sub>2</sub>)<sub>6</sub>
title_full	Kinetics and Thermodynamics of CO Oxidation by (TiO<sub>2</sub>)<sub>6</sub>
title_fullStr	Kinetics and Thermodynamics of CO Oxidation by (TiO<sub>2</sub>)<sub>6</sub>
title_full_unstemmed	Kinetics and Thermodynamics of CO Oxidation by (TiO<sub>2</sub>)<sub>6</sub>
title_sort	kinetics and thermodynamics of co oxidation by (tio<sub>2</sub>)<sub>6</sub>
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/99bb14df0afd4fe19351ccc9e3a7ffdf
work_keys_str_mv	AT navjotkaur kineticsandthermodynamicsofcooxidationbytiosub2subsub6sub AT neetugoel kineticsandthermodynamicsofcooxidationbytiosub2subsub6sub AT michaelspringborg kineticsandthermodynamicsofcooxidationbytiosub2subsub6sub AT mohammadmolayem kineticsandthermodynamicsofcooxidationbytiosub2subsub6sub
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Kinetics and Thermodynamics of CO Oxidation by (TiO<sub>2</sub>)<sub>6</sub>

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