物理化学学报Issue(6)：1077-1085,9.DOI:10.3866/PKU.WHXB201504014
铂钌团簇活化甲醇C-H和O-H键的理论研究
Theoretical Study of Methanol C-H and O-H Bond Activation by PtRu Clusters
摘要
Abstract
Density functional theory calculations were performed to study the mechanism and reactivity of methanol oxidation mediated by PtnRum (n+m=3, n≠0) clusters. The potential energy surfaces and pathways of the initial O―H and C―H bond activations were predicted. The results show that the activation of methanol proceeds preferential y along the C―H bond activation pathway. The calculated reactivity order was Pt2Ru>Pt3>PtRu2. Frontier molecular orbital analysis showed that the initial C/O―H bond activation is a proton transfer process. The solvent effect was also investigated. This study wil enable a deeper understanding of C/O―H bond activation and provide new ideas for catalyst selection and optimizing conditions for methanol activation.关键词
密度泛函理论/团簇/甲醇/活性/质子转移Key words
Density functional theory/Cluster/Methanol/Reactivity/Proton transfer分类
化学化工引用本文复制引用
赵俊凤,孙小丽,李吉来,黄旭日..铂钌团簇活化甲醇C-H和O-H键的理论研究[J].物理化学学报,2015,(6):1077-1085,9.基金项目
The project was supported by the National Key Basic Research Program of China (973)(2012CB932800) and National Natural Science Foundation of China (21103064,21473070).国家重点基础研究发展规划项目(973)(2012CB932800)和国家自然科学基金(21103064,21473070)资助 （973）
