Boosting hydrogen production at room temperature by synergizing theory and experimentation

18 April 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Methane is a major constituent of natural gas and is widely used in hydrogen production. However, its high symmetry poses a challenge, as breaking the strong C-H bond requires substantial energy input. Hence, there is a pressing need to develop efficient catalysts for methane conversion. By synergizing theory and experimentation, the search for a better catalyst can be accelerated, potentially boosting methane con- version processes. In the present work, theoretical findings prompted the experiments, which revealed the spontaneous dissociation of CH4 on selected facets of β-Ga2O3. Additionally, the activation barrier for ethane formation was merely 0.1 eV. NTP-assisted conversion of methane in the presence of β-Ga2O3 confirmed these findings. The formation rate of hydrogen and ethane rises to 366 µmolg−1h−1 and 86.62 µmolg−1h−1, respectively, in the presence of β-Ga2O3 , in contrast to 281.4 µmolg−1h−1 and 66 µmolg−1h−1 without catalysts. For the CH4-H2O reaction in the presence of β-Ga2O3 , there is an increase of 74.42% in the CO formation rate compared to the reaction without the catalyst. An electronic structure analysis revealed that electrophilic oxygen species on the β-Ga2O3 (-202) surface play a vital role in the decomposition of methane, facilitating C-H bond cleavage.


Density Functional Theory
Non-thermal plasma
methane cracking
hydrogen production

Supplementary materials

Supplementary information for Boosting hydrogen production at room temperature by synergizing theory and experimentation
(i) Bulk: monoclinic β-Ga 2 O 3 . (ii) BET specific surface area of β-Ga 2 O 3 . (iii) β-Ga 2 O 3 (111): bare surface and after methane adsorption and pictorial representation of weakly adsorbed CH 4 . (iv) β-Ga 2 O 3 (-202): bare surface with unique adsorption sites. (v) Schematic representation of various geometries for co-adsorption of two methane molecules. (vi) temperature programmed desorption for CO 2 . (vii) and (viii) Real time gas chromatography for methane conversion in presence and absence of water.


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