Understanding the topography effects on competitive adsorption on a nanosized anatase crystal: a molecular dynamics
Giuseppina Raffaini1, Lucio Melone, Carlo Punta
1Department of Chemistry, Materials, and Chemical Engineering Giulio Natta, Politecnico di Milano, Piazza L. Da Vinci 32, 20131 Milano, Italy. giuseppina.raffaini@polimi.it
Chemical Communications (Cambridge, England)
|July 18, 2013
Abstract:
Using Molecular Mechanics and Molecular Dynamics methods, we investigated at the atomistic level the topography effects both on physisorption on different crystalline planes of TiO2 anatase and on the competitive adsorption when three different crystallographic faces were simultaneously present in an idealized nanosized crystal interacting with a simple heteroaromatic molecule experimentally used in sunlight-induced photosynthetic reaction.
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