Activation Pathway of C‐H and C–C Bonds of Ethane by Pd Atom with CO 2 as a Soft Oxidant

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Ethane and CO 2 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 CO 2 as oxidant. CH 3 CH 3 →CH 2 CH 3 +H→CH 2 CH 2 +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/CO 2 reforming reaction. The main route for generating CO is CH 3 CH 2 +H→CH 3 +CH 3 →CH 2 →CHOH→CHO→CO. H atoms are conducive to the activation of CO 2 , CO 2 +H→COOH→CO+OH is the dominant reaction pathway for CO 2 activation. The first reaction in the whole system is the first C−H bond cleavage of ethane.