Activation Pathway of C-H and C-C Bonds of Ethane by Pd Atom with CO2 as a Soft Oxidant

Ethane and CO2 can be converted to synthesis (CO and H-2) via the dry reforming pathway and formed important industrial raw material ethylene through oxidative dehydrogenation pathway, which are relating to the C-C bond and C-H bond cleavage, respectively. In this study, density functional theory was used to study the activation reaction of ethane C H bond, C C bond on Pd atom with CO2 as oxidant. CH(3)CH3 -> CH2CH3+ H -> CH2CH2+ 2H is the dominant path for dehydrogenation to ethylene. Adding an appropriate amount of H-2 can reduce the deep dehydrogenation of ethylene and increase the selectivity. Under the condition of 873 K with Pd atom as catalyst, it is more inclined to ethane/CO2 reforming reaction. The main route for generating CO is CH3CH2 + H -> CH3 + CH3 -> CH2 -> CHOH -> CHO -> CO. H atoms are conducive to the activation of CO2, CO2 + H -> COOH -> CO+ OH is the dominant reaction pathway for CO2 activation. The first reaction in the whole system is the first C-H bond cleavage of ethane.