Alkane dehydrogenation is considered as an alternative promising route to form olefins, which serve as building blocks for the production of commodity chemicals. Conventional solid catalysts are prone to coking of the catalyst surface by an inseparable carbon layer, causing pore blockage and gradual catalyst deactivation as a result of extended periods of operation. The use of bulk liquid metal catalysts is anticipated to address the instability of solid phase catalysts, owing to distinct phase segregation between solid coke residue and the liquid metal. This is expected to allow for facile removal of such undesired products. In this work, we evaluate the catalytic activity of metal-doped Ga-rich systems as model catalysts for liquid metals. Towards this effort, we utilize density functional theory to investigate nonoxidative dehydrogenation of ethane on Ni- and Pt-doped Ga(111) in comparison to pure Ga(111) via different stepwise catalytic mechanisms (sequential activation of two CH bonds). Our results suggest that doping enhances the catalytic activity of Ga, with Pt-doped Ga catalyst having the highest dehydrogenation activity for the most energetically preferred stepwise mechanism. This work comprises the first step towards understanding the catalytic behavior of liquid phase Ga-rich bimetallic catalysts.

Alkane dehydrogenation on Pt/Ni-doped Ga catalysts

ACS Spring 2022

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