Recent advances of computational studies on bioethanol to light olefin reactions using zeolite and metal oxide catalysts

Abstract

Light olefins, such as ethylene and propylene, are important basic raw materials for chemical products, but their generation still rely on fossil fuel. In the context of carbon neutralization, carbon peaks, and the decrease of petroleum resources, the renewable source for bioethanol to light olefins (ETO) has attracted much attention. Computational chemistry methods provide a highly efficient way to tackle this challenge by conducting predictive calculations instead of try-and-error. This review summarizes the research progress of catalysts such as zeolites and transition metals in the ETO reaction. A diverse set of computational chemistry methods used in the catalysis are introduced. This review focuses on the relevant works at the intersection of computational chemistry and ETO catalysts. The deficiency of current computational chemistry methods for heterogeneous catalysis is highlighted. This review will be useful for future applications of computational chemical methods to design ETO reaction catalysts.