Guanna Li


Van der Maasweg 9, 2629 HZ Delft

Room: E2.360

Tel: +31-15-278 4358


Towards efficient methane dehydroaromatization catalysts

The abundant reserves of natural gas, especially with the rapid development of shale gas, are a very strong driving force for the development of efficient valorization technologies. [1,2] However, the established technologies are only profitable at gigantic scales, leaving a very important niche for the development of direct routes that would allow the valorization of small-scale reservoirs and reservoirs in remote locations. To utilize these reserves, new technologies allowing a direct onsite upgrading of methane to shippable liquid chemicals are mandatory.

The breakthrough of methane conversion to C6H6 and H2 under O2-free condition made methane dehydroaromatization to aromatics (MDA) a very promising process for the direct natural gas valorization.[3-5] Compared to conversional processes, non-oxidative MDA is more appealing in view of a 100% atomic utilization of all carbon and hydrogen atoms.

Mo/HZSM-5 represents the most selective zeolite-based catalyst for MDA reaction. The high selectivity of 80% to benzene is attributed to the micropores of ZSM-5 with MFI topology, which are close to the dynamic diameter of C6H6. However, Mo/HZSM-5 suffers from rapid deactivation under working condition.[6,7] This represents an enormous challenge that can be tackled only through the development of rational catalyst design approaches. 

My research aims at unravelling fundamental factors that control methane dehydroaromatization. The key objectives are to develop molecular-level insights into the reaction and to address the deactivation mechanisms of working Mo/HZSM-5 catalysts. These will be achieved through state-of-the-art DFT and advanced ab initio molecular dynamics and metadynamics methodologies.

[1] McFarland E. Science 2012, 338, 340 

[2] Nisbet E.G., Dlugokencky E.J., Bousquet P. Science 2014, 343, 493 

[3] Wang L., Tao L., Xu Y. et al. Catal Lett 1993, 21, 35

[4] Guo X., Fang G., Bao X. et al. Science 2014, 344, 616 

[5] Gao J., Zheng Y., Podkolzin S.G. et al. Science 2015, 348, 686 


This research receives funding from the Dutch National Science Foundation (NWO-CW) / VENI Grant. (No. 016.Veni.172.034)