Achieving low-temperature C = C bond activation has been of interest in heterogeneous catalysis, and understanding the subject (i.e., establishing the mechanism and identifying the origin) is desirable. Herein, taking the CH2CH2 combustion on spinel Co3O4(110) as an example, we report a systematic investigation on the C-C bond breaking processes using first-principles calculations. An unexpected pathway for C-C cracking, called the valency-saturation-driven mechanism, is determined, and the high activity of Co3O4 in catalyzing CH2CH2 combustion at low temperature is rationalized. More importantly, some basic C-C bond activation rules on metal oxides with isolated single-atom sites, which differ from the traditional metal catalysis with multiatom active sites, are revealed. The understandings derived from this work may underpin the structure-activity relationship in oxide catalysis.
- C-C bond activation
- heterogeneous catalysis
- valency-saturation-driven mechanism
ASJC Scopus subject areas