Toward Concurrent Engineering of the M1-Based Catalytic Systems for Oxidative Dehydrogenation (ODH) of Alkanes

In the oxidative dehydrogenation (ODH) of alkanes, some important advances of the last decade have made it possible to accelerate the development and industrial insertion of the M1 based catalytic systems. These catalysts may be fine-tuned to account for the inevitable variability of different chemicals and impurities in the feedstocks. The latter may include, among others, different blends of shale gases, with different ratios of the C1-C3 alkanes and impurities such as sulfur, phosphorus, etc. In this article, we review the recent progress achieved in our understanding of the crystal structures and the oxidative dehydrogenation (ODH) reaction mechanisms of the multi-metal oxide (MMO) M1 catalyst. Firstly, the complex crystal structure of the M1 phases has been examined using quantum mechanics (QM), reactive force field (ReaxFF), and machine learning (ML) approaches. Secondly, we discussed the ODH mechanism on the M1 phase based on the QM simulations including the finite cluster model and the periodic slab model. Finally, we proposed a catalyst design approach to improve the selectivity of the M1 phase based upon the ODH reaction mechanism. We also briefly discuss the concept of the CE (“Concurrent Engineering”, introduced by the European Space Agency). The development of the CE concepts may be applied to the M1 catalytic systems in the future allowing businesses to be agile and react fast to the changing production conditions, thereby making them uniquely competitive in the ODH of alkanes and other areas.