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DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface

Hémeryck, Anne and Motta, Alessandro and Lacaze-Dufaure, Corinne and Costa, Dominique and Marcus, Philippe DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface. (2017) Applied Surface Science, 426. 107-115. ISSN 0169-4332

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Official URL: https://dx.doi.org/10.1016/j.apsusc.2017.07.161

Abstract

The adsorption on anatase (101) TiO2 surface of two model amines, diaminoethane (DAE) and propylamine (PPA), was investigated using Density Functional Theory-Dispersion included (DFT-D) calculations. The investigated coverage is ranging from 0.25 monolayer to full coverage (one amine molecule per surface Ti ion). Both interactions of the adsorbed layer with the anatase (101) TiO2 surface and intermolecular interactions are described. A structural transition from a bridge to a perpendicular structure is found for DAE when evolving from 0.25 monolayer to full coverage. At full coverage, a dense, ordered adhesive layer is formed. For DAE, at intermediate coverage, different isoenergetic configurations are found and structural transition from a bridge to a perpendicular structure is found. In contrast, the adsorption mode of PPA is more regular with only perpendicularly adsorbed molecules at all investigated coverages. Dispersion forces already account for 40% of the adsorption energy at low coverage (0.25 ML) and are the driving force for monolayer formation with a contribution of 60% up to 100% at high coverage. As revealed by molecular dynamics, the molecules can change their orientation towards the surface in a concerted way

Item Type:Article
Additional Information:Thanks to Elsevier editor. The original PDF of the article can be found at Applied Surface Science website : https://www.sciencedirect.com/science/article/pii/S0169433217321621?via%3Dihub
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Other partners > Ecole Nationale Supérieure de Chimie de Paris - ENSCP (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - INPT (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UPS (FRANCE)
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Deposited By: Diane SAMELOR
Deposited On:02 Feb 2018 11:37

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