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

Abstract : The adsorption on anatase (101) TiO 2 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) TiO 2 surface and inter-molecular 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.
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https://hal.laas.fr/hal-01574752
Contributor : Anne Hemeryck <>
Submitted on : Friday, August 18, 2017 - 9:55:01 AM
Last modification on : Thursday, June 10, 2021 - 3:03:41 AM

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Anne Hémeryck, Alessandro Motta, Corinne Lacaze-Dufaure, Dominique Costa, Philippe Marcus. DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface. Applied Surface Science, Elsevier, 2017, 426, pp.PP.107-115. ⟨10.1016/j.apsusc.2017.07.161⟩. ⟨hal-01574752⟩

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