The large reserve of shale gas makes light alkanes (e. g. ethane, propane, and butane) attractive candidates for their use as feedstock chemicals. The reaction of CO2 with light alkanes produces synthesis gas (syngas: CO + H2) and alkenes via the C–C and C-H bond cleavage of alkanes, respectively. Herein, we combined density functional theory (DFT) calculations with kinetic Monte Carlo (KMC) simulations to gain a more in-depth understanding of the mechanisms of the oxidative C-H and C-C bond cleavage of light alkanes over bimetallic catalysts. Our calculations show that PtNi, PtCo, and Ni-rich NiFe catalysts selectively promote the C-C bond scission of light alkanes via the formation of oxygenated *CxHyO reaction intermediates. In contrast, the Fe-rich NiFe catalyst facilitates the oxidative C-H bond cleavage of alkanes to form alkenes. The DFT + KMC study suggests that the selectivity toward syngas can be enhanced by facilitating the formation of key *CxHyO intermediates, while the selectivity toward alkenes can be promoted mainly by accelerating the C-H bond scission of alkanes.

Theoretical study of the reaction of CO2 with light alkanes

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.