Hydrogen Production from Dimethyl Ether on the β-Mo₂C(100) Surface: First-Principles CalculationsDeependra Shah and Sanwu WangDepartment of Physics and Engineering Physics, The University of Tulsa, Tulsa, Oklahoma 74104, USA

Hydrogen is a clean energy source with significant potential for fuel cell applications. Using first-principles density functional theory calculations, we investigated hydrogen production from the catalytic reactions of dimethyl ether (CH₃OCH₃) on the β-Mo₂C(100) surface. Specifically, we determined the adsorption energies and geometries of CH₃OCH₃, H, and various intermediates (CH₃O, CH₂O, CHO, CO, CH₃, CH₂, and CH). To elucidate key reaction mechanisms, we further calculated the reaction pathways and activation energies. The minimum-energy pathways for hydrogen production were identified as the decomposition of dimethyl ether into two intermediates, CH₃O and CH₃, which subsequently undergo a chain of dehydrogenation, leading to hydrogen production. Our findings indicate that the β-Mo₂C(100) surface facilitates efficient dehydrogenation, with activation barriers ranging from 1.01 eV to 1.47 eV. The moderate activation energies and favorable adsorption characteristics highlight the potential of β-Mo₂C as a catalyst for hydrogen production in fuel cell technologies.