Computational Approaches to the Study of Oxide Nanomaterials and Nanoporous Oxides

Computational modeling has become a widespread tool for the understanding and prediction of physicochemical properties and processes involving oxide-based nanomaterials. By outlining a few selected cases, this chapter presents some key concepts related to the simulation of oxide materials. As case studies, we will consider (i) the interaction of molecules with oxide nanomaterial surfaces; (ii) the activation of bottom-up routes for the fabrication of nanostructured oxides, like chemical vapor deposition (CVD); and (iii) the structure and chemical processes of (functional) porous oxides, such as zeolites. All these materials take active part to chemical phenomena exploited in several technological applications, yet many aspects still remain unexplained. High accuracy, large-sized models, inclusion of thermal effects, and statistical sampling of reactive events are key tools to address these questions. Our viewpoint for future progress in these areas is also proposed.