First-Principles Understanding the Effect of Framework Topologies on Methanol-to-Olefins Conversion in Zeolite Catalysis

The reactivity trend of zeolite catalyzed methanol-to-olefins conversion via aromatics-based cycle is strongly dependent on zeolite framework topologies based on DFT calculations. It can be explained by the balance between van der Waals interaction and confinement effect. This work can provide implications for understanding product selectivity of the conversion.