Molecular computations of adsorption in nanoporous materials

Abstract

Adsorption lies at the heart of many industrially important applications such as purification, separation, ion exchange, and catalysis. As the number of nanoporous materials synthesized to date is extremely large, rationally choosing a high-performance material from discovery to specific application is a substantial challenge. Computational approaches at the molecular scale can provide microscopic insight into adsorption behavior from the bottom-up, complement and secure correct interpretation of experimental results, and are imperative to new material design and advanced technological innovation. We review the recent computational studies of adsorption in nanoporous materials with a wide variety of building blocks and physical topologies, ranging from zeolites, carbonaceous materials to hybrid frameworks. © 2010 Springer Science+Business Media B.V.