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Due to the depletion of petroleum and the recent shale gas revolution, the dropping of the price for light alkanes makes alkanes an attractive feedstock for the production of light alkenes and other valuable chemicals. Understanding the mechanism for the activation of C-H bonds in hydrocarbons provides fundamental insights into this process and a guideline for the optimization of catalysts used for the processing of light alkanes. In the last two decades, density functional theory (DFT) has become a powerful tool to explore elementary steps and mechanisms of many heterogeneously catalyzed processes at the atomic scale. This review describes recent progress on computational understanding of heterogeneous catalytic dehydrogenation reactions of light alkanes. We start with a short description on basic concepts and principles of DFT as well as its application in heterogeneous catalysis. The activation of C-H bonds over transition metal and alloy surfaces are then discussed in detail, followed by C-H activation over oxides, zeolites and catalysts with single atoms as active sites. The origins of coking formation are also discussed followed by a perspective on directions of future research.

Molecular understandings on the activation of light hydrocarbons over heterogeneous catalysts