Ab initio computational methods are used to study the interaction of a-D-glucose with the (1 0 1) surface of anatase. Both mono- and bi-dentate Ti--OðglucoseÞ adsorption models are considered. The geometry, energetics and electronic structure of the resulting systems are analyzed and possible implications in the glucose photoreforming process are suggested. The adsorption process is energetically favored in all cases, molecular being preferred over dissociative adsorption. In most cases, the highest occupied elec- tronic state is localized almost exclusively on the adsorbed glucose, which offers an explanation for the experimentally observed ability of glucose to act as an efficient hole scavenger for photoexcited titania nanoparticles.
The adsorption of glucose at the surface of anatase: A computational study
BALDUCCI, GABRIELE
2010-01-01
Abstract
Ab initio computational methods are used to study the interaction of a-D-glucose with the (1 0 1) surface of anatase. Both mono- and bi-dentate Ti--OðglucoseÞ adsorption models are considered. The geometry, energetics and electronic structure of the resulting systems are analyzed and possible implications in the glucose photoreforming process are suggested. The adsorption process is energetically favored in all cases, molecular being preferred over dissociative adsorption. In most cases, the highest occupied elec- tronic state is localized almost exclusively on the adsorbed glucose, which offers an explanation for the experimentally observed ability of glucose to act as an efficient hole scavenger for photoexcited titania nanoparticles.Pubblicazioni consigliate
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