知识与财富的链接
本文理论研究了双原子团簇NiSn催化甲烷干法重整反应过程,采用密度泛函理论计算了各结构的基态稳定构型,考察了催化过程中的可能的反应机理和能量变化情况.各基元反应结果表明：甲烷脱氢反应过程中生成CH所需要的活化能较生成C较低;二氧化碳直接解离过程更有利;C被OH氧化的活化能较低;CH容易被OH氧化;H2O和H2的生成过程,发现有H2和H2O的同时生成.综合分析甲烷干法重整总反应机理,能量最佳路径为：CH4→CH3→CH2→CH→CHO→CO,CO2→CO+O,H+H→H2.
In this work, the reaction mechanism of DRM catalyzed by NiSn diatomic cluster was studied by density functional theory. Explored the possible reaction mechanisms and energy changes during the catalytic process. The results of each elementary reactions indicated that the activation energy for the generation of CH is lower than that for the generation of C;?The direct dissociation process of carbon dioxide is more favorable;?The activation energy of C oxidized by OH is relatively low ;?CH is easily oxidized by OH;?The process of generating H2O and H2 was found to involve the simultaneous generation of H2 and H2O. The best reaction paths of overall?reaction are CH4→CH3→CH2→CH→CHO→CO, CO2→CO+O and H+H→H2。
