Light alkenes are widely used feedstocks for many chemical processes such as the production of polymers, oxygenates and other important chemical intermediates. Currently, light alkenes are mainly produced in petrochemical industry by steam creaking. As the depletion of petroleum and recent shale gas revolution, the dropping of the price for light alkanes makes alkane dehydrogenation reactions an attractive alternative for the production of light alkenes. 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 dehydrogenation catalysts. In the last two decades, density functional theory (DFT) became a powerful tool to explore elementary steps and mechanisms of many heterogeneously catalyzed processes at atomic scale. Read our new review about recent progress on computational understanding of heterogeneous catalytic dehydrogenation reactions of light alkanes.
http://pubs.rsc.org/en/content/articlelanding/2015/sc/c5sc01227a
