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中文摘要：
采用密度泛函理论研究了PtnRum（n＋m=3,n≠0）团簇活化甲醇C―H和O―H键的反应活性和机理.分别给出以O―H和C―H键活化为初始步骤的势能曲线.计算结果表明反应是以C―H键的活化为初始步骤;三种团簇与甲醇反应的活性顺序为Pt2Ru〉Pt3〉Pt Ru2.前线轨道分析表明PtnRum团簇活化初始的C―H和O―H键的活化过程是质子转移（PT）.此外还讨论了溶剂化对反应的影响.本研究可为C―H键和O―H键的活化提供更深入的理解,为甲醇活化反应催化剂选择以及其使用条件的优化提供新思路.
英文摘要：
Density functional theory calculations were performed to study the mechanism and reactivity of methanol oxidation mediated by Pt.Rum （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 preferentially along the C-- H bond activation pathway. The calculated reactivity order was Pt2Ru〉Pt3〉 Pt3Ru2. 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 will enable a deeper understanding of C/O--H bond activation and provide new ideas for catalyst selection and optimizing conditions for methanol activation.
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