An Insight into Geometries and Catalytic Applications of CeO<sub>2</sub> from a DFT Outlook

Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO<sub>2</sub>), also known as ceria, has emerged as an interesting mate...

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Autores principales:	Hussein A. Miran, Zainab N. Jaf, Mohammednoor Altarawneh, Zhong-Tao Jiang
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	cerium oxide (CeO<sub>2</sub>) fluorite structure catalytic applications density functional theory (DFT) oxygen vacancies surface stability Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/dc15da0390eb44b9acab598b95e90878
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spelling	oai:doaj.org-article:dc15da0390eb44b9acab598b95e908782021-11-11T18:29:07ZAn Insight into Geometries and Catalytic Applications of CeO<sub>2</sub> from a DFT Outlook10.3390/molecules262164851420-3049https://doaj.org/article/dc15da0390eb44b9acab598b95e908782021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6485https://doaj.org/toc/1420-3049Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO<sub>2</sub>), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as supports for other metals, are frequently ascribed to its strong interactions with the adsorbates and its facile redox cycle. Doping of ceria with transition metals is a common strategy to modify the characteristics and to fine-tune its reactive properties. DFT-derived chemical mechanisms are surveyed and presented in light of pertinent experimental findings. Finally, the effect of surface termination on catalysis by ceria is also highlighted.Hussein A. MiranZainab N. JafMohammednoor AltarawnehZhong-Tao JiangMDPI AGarticlecerium oxide (CeO<sub>2</sub>)fluorite structurecatalytic applicationsdensity functional theory (DFT)oxygen vacanciessurface stabilityOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6485, p 6485 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	cerium oxide (CeO<sub>2</sub>) fluorite structure catalytic applications density functional theory (DFT) oxygen vacancies surface stability Organic chemistry QD241-441
spellingShingle	cerium oxide (CeO<sub>2</sub>) fluorite structure catalytic applications density functional theory (DFT) oxygen vacancies surface stability Organic chemistry QD241-441 Hussein A. Miran Zainab N. Jaf Mohammednoor Altarawneh Zhong-Tao Jiang An Insight into Geometries and Catalytic Applications of CeO<sub>2</sub> from a DFT Outlook
description	Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO<sub>2</sub>), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as supports for other metals, are frequently ascribed to its strong interactions with the adsorbates and its facile redox cycle. Doping of ceria with transition metals is a common strategy to modify the characteristics and to fine-tune its reactive properties. DFT-derived chemical mechanisms are surveyed and presented in light of pertinent experimental findings. Finally, the effect of surface termination on catalysis by ceria is also highlighted.
format	article
author	Hussein A. Miran Zainab N. Jaf Mohammednoor Altarawneh Zhong-Tao Jiang
author_facet	Hussein A. Miran Zainab N. Jaf Mohammednoor Altarawneh Zhong-Tao Jiang
author_sort	Hussein A. Miran
title	An Insight into Geometries and Catalytic Applications of CeO<sub>2</sub> from a DFT Outlook
title_short	An Insight into Geometries and Catalytic Applications of CeO<sub>2</sub> from a DFT Outlook
title_full	An Insight into Geometries and Catalytic Applications of CeO<sub>2</sub> from a DFT Outlook
title_fullStr	An Insight into Geometries and Catalytic Applications of CeO<sub>2</sub> from a DFT Outlook
title_full_unstemmed	An Insight into Geometries and Catalytic Applications of CeO<sub>2</sub> from a DFT Outlook
title_sort	insight into geometries and catalytic applications of ceo<sub>2</sub> from a dft outlook
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/dc15da0390eb44b9acab598b95e90878
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An Insight into Geometries and Catalytic Applications of CeO<sub>2</sub> from a DFT Outlook

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