DFT insights on the reactivity of a Mg-TPA ionic network towards O2 and CO2

Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/160862

COMPARTIR / EXPORTAR:

SHARE BASE	Comparte tu historia de Acceso Abierto
Visualizar otros formatos: MARC \| Dublin Core \| RDF \| ORE \| MODS \| METS \| DIDL \| DATACITE
Refman EndNote Bibtex RefWorks Excel CSV PDF DataCite Send via email

Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Sarasola, Ane	es_ES
dc.contributor.author	Kern, Klaus	es_ES
dc.contributor.author	Arnau, Andrés	es_ES
dc.date.accessioned	2018-02-16T12:47:33Z	-
dc.date.available	2018-02-16T12:47:33Z	-
dc.date.issued	2016	-
dc.identifier.citation	Fuerzas y Túnel (2016)	es_ES
dc.identifier.uri	http://hdl.handle.net/10261/160862	-
dc.description	Resumen del póster presentado a la 10th Conferencia Fuerzas y Túnel, celebrada en Girona (España) del 5 al 7 de septiembre de 2016.-- et al.	es_ES
dc.description.abstract	In nature, magnesium (Mg) has been chosen as active center of some of the most important life-supporting molecules, such as chloropyll and RuBisCo, responsible for photosynthesis and photorespiration. The essence and, in turn, limiting factor of their success depends on the reactivity of the Mg atom to small adsorbates, such as O2 and CO2. Apart from the fundamental importance of understanding their interaction, from a technological point of view, it can lead to devices designed for activation and artificial photosynthesis. The structures observed in nature can be replicated in the laboratory by self-assembly. Here, we present a method for producing stable networks of Mg and organic molecules by direct deposition onto a clean metal substrate. We use terephtalic acid (TPA) as organic linkers due to their well-known properties when combining with more usual metallic centers. We characterize the networks by scanning tunneling microscopy (STM) under ultra high vacuum (UHV) conditions and X-ray photoemission experiments (XPS). Besides, we track their reactivity against O2 and CO2 exposure at room temperature. All this experimental characterization has been corroborated by means of Density Functional Theory (DFT) calculations. We have investigated the stability of the networks and the changes induced by the adsorption of O2 and CO2, either on the charge redistribution around the active center or in the weakening of the bonding between Mg and the organic linkers as a precursor of a phase change.	es_ES
dc.language.iso	eng	es_ES
dc.publisher	CSIC-ICN Centro de Investigación en Nanociencia y Nanotecnología (CIN2)	es_ES
dc.rights	closedAccess	es_ES
dc.title	DFT insights on the reactivity of a Mg-TPA ionic network towards O2 and CO2	es_ES
dc.type	póster de congreso	es_ES
dc.description.peerreviewed	Peer reviewed	es_ES
dc.relation.csic	Sí	es_ES
oprm.item.hasRevision	no ko 0 false	*
dc.type.coar	http://purl.org/coar/resource_type/c_6670	es_ES
item.languageiso639-1	en	-
item.fulltext	No Fulltext	-
item.openairecristype	http://purl.org/coar/resource_type/c_18cf	-
item.cerifentitytype	Publications	-
item.grantfulltext	none	-
item.openairetype	póster de congreso	-
Aparece en las colecciones:	(CFM) Comunicaciones congresos