日本ゼオライト学会　刊行物 Publication of Japan Zeolite Association

This review article will explain our recent results obtained from density functional theory calculations to design enzyme mimicking catalysts by utilizing copper-containing zeolites with a nanometer sized cavity surrounded by rigid frameworks. Here, we will discuss reaction mechanisms and potential energy surfaces for dioxygen activation by copper-containing zeolites to generate an active species, and for the activation of a methane C–H bond by a resultant active species. First of all, experimental findings relevant to our density functional theory studies will be presented. Next, we briefly overview quantum chemistry calculations, especially how density functional theory calculations evaluate the energy of materials including electron correlation effects. Furthermore, we explain how density functional theory findings, such as structures, frontier orbital energies, and vibration frequencies of materials, link to experimental observables, such as X-ray structures, electronic absorption, as well as Raman spectra. Finally, we will show important roles of density functional theory computations in designing enzyme mimicking catalysts as an example of novel functional nanometer-scaled materials.