Strain in Silica-Supported Ga(III) Sites: Neither Too Much nor Too Little for Propane Dehydrogenation Catalytic Activity.

ABSTRACT: Well-defined Ga(III) sites on SiO₂ are highly active, selective, and stable catalysts in the propane dehydrogenation (PDH) reaction. In this contribution, we evaluate the catalytic activity toward PDH of tricoordinated and tetracoordinated Ga(III) sites on SiO₂ by means of first-principles calculations using realistic amorphous periodic SiO₂ models. We evaluated the three reaction steps in PDH, namely, the C-H activation of propane to form propyl, the β-hydride (β-H) transfer to form propene and a gallium hydride, and the H-H coupling to release H₂, regenerating the initial Ga-O bond and closing the catalytic cycle. Our work shows how Brønsted-Evans-Polanyi relationships are followed to a certain extent for these three reaction steps on Ga(III) s

SUBMITTER: Praveen CS 

PROVIDER: S-EPMC8483445 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature