Hydrogen production from dimethyl ether onβ-Mo₂C(100): first-principles calculations

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 CH₃OCH₃on theβ-Mo₂C(100) surface. Specifically, we determined the adsorption energies and geometries of CH₃OCH₃, 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 CH₃OCH₃as well as its decomposition into CH₃O and CH₃, followed by stepwise dehydrogenation leading to hydrogen release. In particular, the activation barrier for direct dehydrogenation of CH₃OCH₃is lower than that of its decomposition into CH₃O and CH₃, suggesting a more favorable reaction pathway. Our findings indicate that theβ-Mo₂C(100) surface facilitates dehydrogenation, with activation barriers ranging from 65.0 kJ mol^-1to 152 kJ mol^-1. Moderate activation energies and favorable adsorption characteristics highlight the potential ofβ-Mo₂C as a catalyst for hydrogen production.