DFT modelling of hydrogen sulphide adsorption on ?-Cr2O3 (0001) surface

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Maldonado, F.	es_ES
dc.contributor.author	Stashans, A.	es_ES
dc.date.accessioned	2017-06-16T22:02:32Z	-
dc.date.available	2017-06-16T22:02:32Z	-
dc.date.issued	2016-05-01	es_ES
dc.date.submitted	01/05/2016	es_ES
dc.identifier	10.1016/j.susc.2015.12.033	es_ES
dc.identifier.isbn	396028	es_ES
dc.identifier.other	10.1016/j.susc.2015.12.033	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/18884	-
dc.description.abstract	Density functional theory has been used to predict properties of hydrogen sulphide, H2S, adsorption on the ?-Cr2O3 (0001) surface. Five energetically most favourable adsorption configurations have been selected for the study. Our work reveals adsorption geometries as well as discusses electronic and magnetic properties of the adsorbate on chromium oxide surface. It is shown that two different adsorption types, namely molecular adsorption and dissociative adsorption, can take place leading to two sets of adsorption energies. The most favourable arrangement is found to correspond to the case of dissociative adsorption with molecular hydrogen forming OH group at the ?-Cr2O3 (0001) surface. © 2016 Elsevier B.V. All rights reserved.	es_ES
dc.language	Inglés	es_ES
dc.subject	Density functional theory	es_ES
dc.title	DFT modelling of hydrogen sulphide adsorption on ?-Cr2O3 (0001) surface	es_ES
dc.type	Article	es_ES
dc.publisher	Surface Science	es_ES
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