(508a) Unravelling Catalysis By Small Metal Carbide Clusters for Methane Dehydroaromatization
AIChE Annual Meeting
2021
2021 Annual Meeting
Fuels and Petrochemicals Division
Value-Added Chemicals from Natural Gas – Virtual
Wednesday, November 17, 2021 - 8:00am to 8:25am
Theoretical calculations suggest a key factor in deciding experimental protocols to control catalyst reactivity and stability. This involves monitoring the evolution of the molybdenum carbide species which dictates the anchoring of the carbide cluster on the zeolite support. The mechanistic insights obtained from DFT calculations are thus providing a molecular level engineering approach, wherein the catalyst is rationally synthesized to obtain desired active sites anchored on the zeolite support, which are stable in providing high aromatic selectivity and overall reactivity. This is implemented in experiments at three stages; a) by altering the Mo precursors used in the synthesis of Mo/HZSM-5 catalyst, b) treating the zeolite support with the boric acid to alter support acidity3 and on c) changing the carburizing condition from pure methane to a mixture of hydrocarbon gases (mimicking the natural gas). In all three cases, the evolution and control of the active molybdenum carbide species, anchored on the zeolite support, is highlighted as a molecular level toolbox to achieve desired reactivity with a potential for higher catalyst stability.
References
1 T. S. Khan, S. Balyan, S. Mishra, K. K. Pant and M. A. Haider, J. Phys. Chem. C, 2018, 122, 11754â11764.
2 S. Balyan, S. Saini, T. S. Khan, K. K. Pant, P. Gupta, S. Bhattacharya and M. A. Haider, Nanoscale, 2020
3 S. Balyan, M. A. Haider, T. S. Khan and K. K. Pant, Catal. Sci. Technol., 2020, 10, 3857â3867.