Understanding the topography effects on competitive adsorption on a nanosized anatase crystal: a molecular dynamics study

摘要

Using Molecular Mechanics and Molecular Dynamics methods, we investigated at the atomistic level the topography effects both on physisorption on different crystalline planes of TiO_2 anatase and on the competitive adsorption when three different crystallo-graphic faces were simultaneously present in an idealized nanosized crystal interacting with a simple heteroaromatic molecule experimentally used in sunlight-induced photosynthetic reaction.