Density functional theory studies of zeolite structure, acidity, and reactivity

摘要: Our recent application of quantum mechanical methods to the study heterogeneous catalysis in zeolites is reviewed. We show that density functional theory (DFT) a powerful means by which zeolite structure, acidity, and reactivity can be elucidated. The relative accuracy DFT comparable traditional ab initio molecular orbital methods. However, computational requirements are much less, allowing us efficiently large systems needed for realistic modeling catalysis. also demonstrate how coupling theoretical experimental studies greatly aid our atomic-level understanding catalytic processes. briefly describe technical details factors influence results. Examples applied structure acidity H-ZSM-5 substituted analogs presented, as well combined NMR Hammett indicators adsorbed on an model. Finally, H/D exchange mechanism benzene demonstrating important role plays reactivity.