NDLI: Computational investigation of the adsorption of carbon dioxide onto zirconium oxide clusters

Content Provider	Springer Nature Link
Author	Boulet, Pascal Knöfel, Christina Kuchta, Bogdan Hornebecq, Virginie Llewellyn, Philip L.
Copyright Year	2012
Abstract	A theoretical investigation of the adsorption of CO2 onto ZrO2 is presented. Various cluster models were used to mimic different basic and acidic sites on the surface. The method used was the density functional theory with the generalized gradient approximation and including Grimme’s empirical model in order to properly describe the weak interactions that may occur between the adsorbate and the surface. We found that the adsorption at sites exhibiting two adjacent unsaturated zirconium atoms led to either the exothermic dissociation of CO2 or to a strongly physisorbed state. By contrast, on a single unsaturated zirconium, CO2 was adsorbed in an apical manner. In this case, the molecule is highly polarized and the adsorption energy amounts to −64.6 kJ mol−1. Finally, the weakest adsorption of CO2 occurred on the basic OH sites on the surface.
Starting Page	4819
Ending Page	4830
Page Count	12
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	18
Issue Number	11
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2012-06-16
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Carbon dioxide Zirconium oxide Clusters Computational chemistry Density functional theory Computer Application in Life Sciences Molecular Medicine Characterization and Evaluation of Materials Theoretical and Computational Chemistry Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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