ABSTRACT
Zeolites are an important type of nanoscale materials with an ever-increasing application in a variety of fields such as separation, adsorption and heterogenous catalysis. With the aid of computational tools, a series of complicated adsorption and reaction mechanisms within zeolites have been clarified at a molecular level. Three currently focusing research topics will be discussed in this chapter, as (1) H-ZSM-5 zeolite to stabilize the amino acid zwitterions and their transformation with the canonical isomers, (2) The exchange of the acidic proton in H-ZSM-5 zeolite with the iron species (i.e., Fe/ZSM-5 zeolite) catalyzes the direct benzene hydroxylation to produce phenol and (3) The alteration of exchanged metal ions (M) in M/ZSM-5 zeolites causes distinct adsorption behaviors for the hydrogen adsorption process, where the LaIII ion is expected to have outstanding adsorption capacity and verified by the accompanying density functional calculations. The effects of zeolite framework are discussed. These computational findings greatly help to understand the adsorption and reactivity performances within nanoporous zeolites.
