原子与分子物理学报2026，Vol.43Issue(6)：83-91,9.DOI:10.19855/j.1000-0364.2026.062004
NiMn双原子团簇催化甲烷干重整反应的理论研究
Theoretical study of dry reforming of methane reaction catalyzed by NiMn diatomic cluster
摘要
Abstract
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.关键词
甲烷干重整/NiMn双原子团簇/密度泛函理论Key words
Dry reforming of methane/NiMn diatomic cluster/Density functional theory分类
数理科学引用本文复制引用
刘佳,张宇,慕红梅,何碧红,张明明,张建辉..NiMn双原子团簇催化甲烷干重整反应的理论研究[J].原子与分子物理学报,2026,43(6):83-91,9.基金项目
2026年度甘肃省高等学校创新基金 （）
兰州资源环境职业技术大学黄河流域生态方向预研项目(2025LZHLSY-2,2025LZHLSY-10) （2025LZHLSY-2,2025LZHLSY-10）
