Efficient Screening of Metal Promoters of Pt Catalysts for C-H Bond Activation in Propane Dehydrogenation from a Combined First-Principles Calculations and Machine-Learning Study.

Platinum-based materials are the most widely used catalysts in propane direct dehydrogenation, which could achieve a balanced activity between both propane conversion and propene formation. One of the core issues of Pt catalysts is how to efficiently activate the strong C-H bond. It has been suggested that adding second metal promoters could greatly solve this problem.

Engineering the catalytic properties of CeO catalyst in HCl-assisted propane dehydrogenation by effective doping: A first-principles-based microkinetic simulation.

HCl-assisted propane dehydrogenation (PDH) is an attractive route for propene production with good selectivity. In this study, the doping of CeO with different transition metals, including V, Mn, Fe, Co, Ni, Pd, Pt, and Cu, in the presence of HCl was investigated for PDH. The dopants have a pronounced effect on the electronic structure of pristine ceria that significantly alters the catalytic capabilities.