CALCULATION OF ADSORPTION AND INTERACTION MECHANISMS OF O2 AND CO2 MOLECULES ON BaTiO3 SURFACE

The paper presents the results of quantum chemical calculations using the extended Huckel method for adsorption of O2 and CO molecules on BaTiO3 surface. It is shown that on (001) surface, the physical adsorption is dominant, whereas on (002) surface the...

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Main Authors:	I.D.Sejkovskij, V.N.Zhiharev, Yu.V.Popik
Format:	Article
Language:	English
Published:	Institute for Condensed Matter Physics 2003-01-01
Series:	Condensed Matter Physics
Subjects:	surface electron density semiempirical quantum chemical methods and calculations adatoms clusters barium titanate BaTiO<sub>3</sub>
Online Access:	http://dx.doi.org/10.5488/CMP.6.2.281

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spelling	doaj-ef6a80c37bf14f79a0805039e6e344e62020-11-24T23:37:06ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2003-01-016228129210.5488/CMP.6.2.281CALCULATION OF ADSORPTION AND INTERACTION MECHANISMS OF O<sub>2</sub> AND CO<sub>2</sub> MOLECULES ON BaTiO<sub>3</sub> SURFACEI.D.SejkovskijV.N.ZhiharevYu.V.PopikThe paper presents the results of quantum chemical calculations using the extended Huckel method for adsorption of O<sub>2</sub> and CO molecules on BaTiO<sub>3</sub> surface. It is shown that on (001) surface, the physical adsorption is dominant, whereas on (002) surface the chemical adsorption prevails, the Ti ions being the most active adsorption centres. The possible dissociation mechanisms of the adsorbed oxygen molecule and a heterogeneous oxidation reaction of CO in CO<sub>2</sub> are considered.http://dx.doi.org/10.5488/CMP.6.2.281surfaceelectron densitysemiempirical quantum chemical methods and calculationsadatomsclustersbarium titanate BaTiO<sub>3</sub>
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	I.D.Sejkovskij V.N.Zhiharev Yu.V.Popik
spellingShingle	I.D.Sejkovskij V.N.Zhiharev Yu.V.Popik CALCULATION OF ADSORPTION AND INTERACTION MECHANISMS OF O<sub>2</sub> AND CO<sub>2</sub> MOLECULES ON BaTiO<sub>3</sub> SURFACE Condensed Matter Physics surface electron density semiempirical quantum chemical methods and calculations adatoms clusters barium titanate BaTiO<sub>3</sub>
author_facet	I.D.Sejkovskij V.N.Zhiharev Yu.V.Popik
author_sort	I.D.Sejkovskij
title	CALCULATION OF ADSORPTION AND INTERACTION MECHANISMS OF O<sub>2</sub> AND CO<sub>2</sub> MOLECULES ON BaTiO<sub>3</sub> SURFACE
title_short	CALCULATION OF ADSORPTION AND INTERACTION MECHANISMS OF O<sub>2</sub> AND CO<sub>2</sub> MOLECULES ON BaTiO<sub>3</sub> SURFACE
title_full	CALCULATION OF ADSORPTION AND INTERACTION MECHANISMS OF O<sub>2</sub> AND CO<sub>2</sub> MOLECULES ON BaTiO<sub>3</sub> SURFACE
title_fullStr	CALCULATION OF ADSORPTION AND INTERACTION MECHANISMS OF O<sub>2</sub> AND CO<sub>2</sub> MOLECULES ON BaTiO<sub>3</sub> SURFACE
title_full_unstemmed	CALCULATION OF ADSORPTION AND INTERACTION MECHANISMS OF O<sub>2</sub> AND CO<sub>2</sub> MOLECULES ON BaTiO<sub>3</sub> SURFACE
title_sort	calculation of adsorption and interaction mechanisms of o<sub>2</sub> and co<sub>2</sub> molecules on batio<sub>3</sub> surface
publisher	Institute for Condensed Matter Physics
series	Condensed Matter Physics
issn	1607-324X
publishDate	2003-01-01
description	The paper presents the results of quantum chemical calculations using the extended Huckel method for adsorption of O<sub>2</sub> and CO molecules on BaTiO<sub>3</sub> surface. It is shown that on (001) surface, the physical adsorption is dominant, whereas on (002) surface the chemical adsorption prevails, the Ti ions being the most active adsorption centres. The possible dissociation mechanisms of the adsorbed oxygen molecule and a heterogeneous oxidation reaction of CO in CO<sub>2</sub> are considered.
topic	surface electron density semiempirical quantum chemical methods and calculations adatoms clusters barium titanate BaTiO<sub>3</sub>
url	http://dx.doi.org/10.5488/CMP.6.2.281
work_keys_str_mv	AT idsejkovskij calculationofadsorptionandinteractionmechanismsofosub2subandcosub2submoleculesonbatiosub3subsurface AT vnzhiharev calculationofadsorptionandinteractionmechanismsofosub2subandcosub2submoleculesonbatiosub3subsurface AT yuvpopik calculationofadsorptionandinteractionmechanismsofosub2subandcosub2submoleculesonbatiosub3subsurface
_version_	1725521005230686208

CALCULATION OF ADSORPTION AND INTERACTION MECHANISMS OF O<sub>2</sub> AND CO<sub>2</sub> MOLECULES ON BaTiO<sub>3</sub> SURFACE

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