SiO2 supported single-site catalysts have been studied thoroughly for the heterogeneous propylene hydrogenation. Density functional theory calculations were carried out to investigate the reaction mechanisms and rate-limiting steps of various catalysts (e.g., In3+, Ga3+, Zn2+, Mn2+ and Ti4+ supported on SiO2). More importantly, a critical computational activity descriptor was identified to be closely correlated with the experimental activity of propylene hydrogenation; the experimental activities show a remarkable trend as a function of the calculated descriptors of the studied catalysts. Based on the developed correlations, the hydrogenation activities of a broader selection of single-site catalysts were predicted using the calculated descriptors.

Trends of SiO2 supported single-site catalysts for alkene hydrogenation based on combined DFT and experimental studies

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.