欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
采用密度泛函理论（DFT）对钌掺杂的铂团簇阳离子（[PtnR m]^＋,m＋n=3,n≥1）活化甲醇C―H和O―H键反应进行了理论研究;探讨了电荷对[PtnRu m]团簇反应活性的影响。电荷分析表明：（1）[Pt3]^＋团簇中正电荷在三个Pt原子上均匀分布;掺杂Ru原子后,正电荷主要分布在Ru原子上;（2）首先活化C―H键时[[PtnR m]^＋的反应活性比[PtnRum]明显提高;首先活化O―H键时只有[Pt3]^＋比[Pt3]团簇的反应活性有明显提高。本研究可为金属团簇调控的C―H键和O―H键的活化提供更深入的理解。
英文摘要：
Density functional theory（DFT） calculations were performed to gain mechanistic insight into the methanol C―H and O―H bond activations mediated by ruthenium-doped platinum cationic clusters [PtnRum]^＋（m ＋ n = 3, n ≥ 1）. The charge effect on the reactivity has been elucidated. Calculations show that positive charge is evenly distributed on the three Pt atoms of the [Pt3]^＋cluster, while in the Ru-doped clusters, positive charge is mainly distributed on the Ru atom（s）. The reactivity of [Pt n Ru m]＋is significantly greater than neutral[PtnRum] during the initial C―H bond cleavage, while only [Pt3]^＋exhibits greater reactivity than [Pt3]^＋ in the course of O―H bond cleavage. This study may aid in deeper understanding of C―H/O―H bond activations mediated by metal clusters.
同期刊论文项目
同项目期刊论文
Mechanism Insights of Ethane C-H Bond Activations by Bare [Fe-III=O](+): Explicit Electronic Structu
Mechanism of benzene hydroxylation by high-valent bare Fe(IV)=O(2+): explicit electronic structure a
期刊信息
位置：