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

AutorSarasola, Ane; Kern, Klaus; Arnau, Andrés
Fecha de publicación2016
EditorCSIC-ICN Centro de Investigación en Nanociencia y Nanotecnología (CIN2)
CitaciónFuerzas y Túnel (2016)
ResumenIn 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.
DescripciónResumen del póster presentado a la 10th Conferencia Fuerzas y Túnel, celebrada en Girona (España) del 5 al 7 de septiembre de 2016.-- et al.
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