Investigation of CH x (x = 2–4) Adsorption on Mo 2 C and Mo 4 C 2 Sites Incorporated in ZSM-5 Zeolite Using Periodic-DFT Approach
Abstract
One of the major challenges of methane dehydroaromatization technology development is rapid deactivation of the catalyst due to the coke formation. The coke formation depends on the stability of CHx species formed during the stage of CH4 activation. In the present computational study, we have employed periodic-DFT approach to investigate the adsorption behavior of the CHx (x = 2–4) species on Mo2C and Mo4C2 clusters incorporated at three different Al substitutions viz. T8–T8, T8–T12 and T8–T7. The results indicate that the Mo2C cluster is responsible for weaker CH4 adsorption compared to Mo4C2. However, the CH3 and CH2 species are chemisorbed on the Mo2C cluster. Interestingly, in the case of Mo4C2 cluster we found two chemisorbed states of CH2 species. From this analysis, we propose that the relatively weaker chemisorbed state of CH2 in the top-site would be responsible for the formation of C2 intermediate leading to desired aromatics, while the strongly chemisorbed CH2 state will lead to undesired C formation.
Graphical Abstract
Publisher URL: https://link.springer.com/article/10.1007/s10562-017-2199-x
DOI: 10.1007/s10562-017-2199-x
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