Abstract Hydrogen is a clean energy source with significant potential for fuel cell applications. Using first-principles calculations based on density functional theory, we investigated hydrogen production from the catalytic reactions of dimethyl ether CH 3 OCH 3 on the β-Mo 2 C(100) surface. Specifically, we determined the adsorption energies and geometries of CH 3 OCH 3 , H, and various intermediates. To elucidate key reaction mechanisms, we further calculated the reaction pathways, reaction energies, and activation energies. The minimum energy pathways for hydrogen production involve direct dehydrogenation of CH 3 OCH 3 as well as its decomposition into CH 3 O and CH 3 , followed by stepwise dehydrogenation leading to hydrogen release. In particular, the activation barrier for direct dehydrogenation of CH 3 OCH 3 is lower than that of its decomposition into CH 3 O and CH 3 , suggesting a more favorable reaction pathway. Our findings indicate that the β-Mo 2 C(100) surface facilitates dehydrogenation, with activation barriers ranging from 65.0 kJ/mol to 152 kJ/mol. Moderate activation energies and favorable adsorption characteristics highlight the potential of β-Mo 2 C as a catalyst for hydrogen production.
Shah et al. (Wed,) studied this question.