Structure and reactivity of single site Ti catalysts for propylene epoxidation


UAH PRC Research Database

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Journal of Catalysis


Propylene epoxidation using molecular oxygen and hydrogen mixture on Au-based catalysts has attracted attention because of high propylene oxide selectivity and the use of an inexpensive and environmental friendly oxidant. Single-site titanium on metal oxide supports plays an important role in achieving high reactivity and selectivity in propylene epoxidation. Here we used TiO2 atomic layer deposition (ALD) to synthesize single-site titanium imbedded in the SiO2 framework for propylene epoxidation. High temperature calcination was used as post-treatment to control the titania structure and Tisingle bondO coordination number. Using UV–vis spectroscopy and X-ray absorption spectroscopy, we successfully established that under similar propylene conversion the selectivity to propylene oxide (PO) is strongly correlated to the Tisingle bondO coordination number and bond length. Using a cluster model, density functional theory (DFT) calculations indicate that the partial charges of single Tisingle bondSiO2 sites scale linearly as a function of the coordination number. Also, the predicted Tisingle bondO bond lengths follow the same trend as found in the experiments, providing additional support for the observed experimental activity relationships.

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