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

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DC Field	Value	Language
dc.contributor.author	Stashans, A.	es_ES
dc.date.accessioned	2017-06-16T22:02:22Z	-
dc.date.available	2017-06-16T22:02:22Z	-
dc.date.issued	2016-01-01	es_ES
dc.identifier	10.1142/S0218625X16500372	es_ES
dc.identifier.isbn	0218625X	es_ES
dc.identifier.other	10.1142/S0218625X16500372	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/18785	-
dc.description.abstract	© 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.	es_ES
dc.subject	(Formula presented.)-Cr O (0001) surface 2 3	es_ES
dc.title	DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON ?-Cr2O3 (0001) SURFACE	es_ES
dc.type	Article	es_ES
dc.publisher	Surface Review and Letters	es_ES
Appears in Collections:	Artículos de revistas Científicas

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