Density Functional Theory Study on the Catalytic Dehydrogenation of Methane on MoO3 (010) Surface

With the fluctuations in oil and gas prices, and the consequences of the COVID-19 outbreak, there is an even stronger increasing interest in transforming natural gas into value-added chemicals that have higher economical and strategic importance. In addition, the rising demand for hydrogen fuel, and the global shortage in aromatic compounds and olefins are additional motivations for methane conversion. Non-oxidative conversion of methane can also produce clean hydrogen fuel, which is considered the fuel-of-the-future.

In a recent study, the catalytic dehydrogenation of methane on molybdenum oxide (MoO3) surface was studied. Periodic density functional theory calculations with BAND were performed to study the adsorption of CH4 on two different supercells of the MoO3 (010) surface. CH4 adsorption was found to be more favorable on a smooth surface constructed of Mo and O network, rather than a surface made with dangling O atoms as thought before.

Methane adsorption sites on the MoO3 (010) surface.

A reaction mechanism for hydrogen formation was then proposed. The first step, methane activation through H abstraction, has a calculated activation energy of 66.4 kJ/mol, lower than previously reported values obtained for simple MoxOy clusters.

Reaction mechanism for methane dehydrogenation on MoO3


  • Study of methane adsorption on a new geometry of the MoO3 (010) supercell, for methane conversion applications
  • Proposed reaction mechanism for methane decomposition on the MoO3 surface under non-oxidative conditions
  • The reaction mainly leads to the formation of ยทCH3, H2, and ethylene.
  • The activation energy for the first CH3-H bond breaking is as low as 66.4 kJ/mol


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I. Badran, N. Sahar, R. Amjad, M.S. Nashaat, N.Nassar, Density Functional Theory Study on the Catalytic Dehydrogenation of Methane on MoO3 (010) Surface, Comput. Theor. Chem. 1211: 113689 (2022)

Key concepts