Role of Surface Silanols in Active Site Formation during Olefin Metathesis over a WO x /SiO2 Catalyst: A Computational Perspective

• Published in: Journal of physical chemistry. C Vol. 128; no. 14; pp. 5934 - 5946
• Main Authors: Handzlik, Jarosław, Gierada, Maciej, Kurleto, Kamil
• Format: Journal Article
• Language: English
• Published: American Chemical Society 11.04.2024
• Subjects: C: Chemical and Catalytic Reactivity at Interfaces

A WO x /SiO2 system is the major industrial catalyst for olefin metathesis, but the mechanism of the active site formation from the surface tungsten oxide species is not yet fully understood. In this work, detailed density functional theory (DFT) studies of the initiation mechanisms for olefin metat...