原子与分子物理学报2016，Vol.33Issue(5)：760-766,7.DOI:10.3969/j.issn.1000-0364.2016.10.002
过渡金属铁团簇Fe4和NO反应的密度泛函理论研究
Density functional theory study of two state reactivity of NO activation on Fe4 cluster
摘要
Abstract
The reaction mechanism of Fe4 +NO (14-et and 16-et) was studied by using the B3LYP method combined with 6 -311 +G ( d, P) basis set. The geometry configurations of reactants, transition states and products on 14-et and 16-et potential energy surfaces ( PES) were acquired, and all the transition states were verified by the vibration analysis and the intrinsic reaction coordinate calculations ( IRC) . Comparing the reac-tion mechanisms on the two PESs, it is found that they are similar. The results showed that the reaction is a three-step reaction, and C1→TS1 is rate-limiting step. Because of the crossing point ( CP) between two PESs, the activation energy of reaction can be lowered effectively, which benefits the kinetic and thermodynamic aspects of this catalytic reaction.关键词
过渡金属团簇/Fe4 团簇/NO/密度泛函/两态反应Key words
Transition metal clusters/Fe4 cluster/NO/Density functional theory/Two state reactivity分类
化学化工引用本文复制引用
廖文裕,苏亚欣,周皞,戚越舟..过渡金属铁团簇Fe4和NO反应的密度泛函理论研究[J].原子与分子物理学报,2016,33(5):760-766,7.基金项目
国家自然科学基金(51278095) （51278095）
