Session: General Catalysis:

With the discovery of new sources of natural gas, hydrocarbon products obtained from natural gas are providing a greater avenue to reduce dependence on coal and petroleum based products. In this regard, direct conversion of methane to aromatics in non-oxidative environment is explored as an energy efficient route, as it eliminates the production of syngas and also eradicates the separation of COx from the product. For methane dehydroaromatization (MDA) reaction, Mo/HZSM-5 is widely used as the catalyst, yielding high selectivity for aromatics. Though, the catalyst is rapidly deactivated by coke formation in the form of polyaromatics hydrocarbon. And this remains an issue to be resolved. One thought to improve catalyst stability is arising from a detailed understanding of the catalytically active site which is dictating the protocols of catalyst synthesis, choice of the metal precursor, carburizing environment. Here in this work, utilizing density functional theory (DFT) calculations, we are discussing the implication of the oxycarbide species of molybdenum versus the carbide species in activating methane and formation of ethylene/acetylene intermediates. Overall, the results are highlighting the fundamental mechanistic insights on the active sight, which may provide a clue for rational catalyst design.

Mohammad Haider

Appearances