DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE

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Titel:	DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE
Autor(en):	Stashans, A.
Stichwörter:	(Formula presented.)-Cr O (0001) surface 2 3
Erscheinungsdatum:	1-Jan-2016
Herausgeber:	Surface Review and Letters
Zusammenfassung:	© 2016 World Scientific Publishing CompanyDensity functional theory (DFT) within the generalized gradient approximation (GGA) has been used to investigate possible adsorption configurations of benzoyl peroxide (BPO) molecule on the chromium oxide ((Formula presented.)-Cr2O(Formula presented.) (0001) surface. Two configurations are found to lead to the molecular adsorption with corresponding adsorption energies being equal to (Formula presented.)0.16 and (Formula presented.)0.48(Formula presented.)eV, respectively. Our work describes in detail atomic displacements for both crystalline surface and adsorbate as well as discusses electronic and magnetic properties of the system. The most favorable adsorption case is found when the chemical bond between one of the molecular oxygens and one of the surface Cr atoms has been formed.
Identifier :	10.1142/S0218625X16500372
URI:	http://dspace.utpl.edu.ec/handle/123456789/18785
ISBN:	0218625X
Sonstige Kennungen:	10.1142/S0218625X16500372
Type:	Article
Enthalten in den Sammlungen:	Artículos de revistas Científicas

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