Understanding the topography effects on competitive adsorption on a nanosized anatase crystal: a molecular dynamics study
2013
Raffaini, Giuseppina | Melone, Lucio | Punta, Carlo
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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