Reactive molecular dynamics simulation of Cr2O3 nanowires-catalyzed dehydrogenation and oxidation of butane at high temperature

FC Hou and HL Su and XH Wu and SY Xin and ZC Lin and JB Chang and Z Mei and J Sun and L Song, APPLIED SURFACE SCIENCE, 711, 164109 (2025).

DOI: 10.1016/j.apsusc.2025.164109

Transition metal oxides have garnered significant interest in hydrocarbon dehydrogenation, oxidation, and combustion reactions owing to their exceptional catalytic characteristics. Cr2O3 nanowires, serving as highly efficient catalysts, play significant roles in advancing energy conversion, pollutant degradation, and catalytic processes. In this study, ReaxFF reactive force field molecular dynamics simulations were performed to elucidate the reaction mechanism of Cr2O3 nanowire- catalyzed butane dehydrogenation and oxidation. Results showed that the reactions of butane with oxygen catalyzed by Cr2O3 nanowires mainly undergo four stages: (i) butane molecules adsorb onto the Cr2O3 surface at high temperatures; (ii) butane free radicals are formed by hydrogen extraction; (iii) active oxygen species (e.g., Cr-O, Cr-O-Cr, and Cr- O-O) on the chromium oxide surface interact with butane molecules to facilitate the dehydrogenation; and (iv) at 3000 K, butane molecules are rapidly consumed to form mainly C2H4, H2O, and CH2O along with traces of CO2, H2O2, CO, and C3H6 as oxidation products. Moreover, elevated temperatures destabilize Cr2O3 nanowires, leading nanowires with smaller radii to agglomerate into spherical nanoparticles, thereby substantially impacting their catalytic efficacy. This investigation offers a comprehensive insight into the dehydrogenation and oxidation mechanisms of metal chromium oxide nanowires.

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