NiMn双原子团簇催化甲烷干重整反应的理论研究OA

This study employs density functional theory to investigate the reaction mechanism of methane dry re-forming catalyzed by NiMn bimetallic clusters.The results demonstrate that this reaction can efficiently convert the greenhouse gases CH4 and CO2,while producing syngas suitable for Fischer-Tropsch synthesis(with an H2/CO≈1).Theoretical calculations have identified the optimal pathway for each elementary reaction:the endothermic val-ue of methane dehydrogenation is 1354.4 kJ/mol;CO2 is activated via a hydrogen-induced activation pathway;and the activation energies for the reactions C with O,CH with O,and H2 formation are 56.3 kJ/mol,129.0 kJ/mol,and 95.6 kJ/mol,respectively.Notably,the relatively low activation energies render these reactions easy to pro-ceed.This research provides a theoretical foundation for the design of high-efficiency DRM catalysts.