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首页> 外文期刊>Structural Chemistry >Activation of propane C-H and C-C bonds by a diplatinum cluster: potential energy surfaces and reaction mechanisms
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Activation of propane C-H and C-C bonds by a diplatinum cluster: potential energy surfaces and reaction mechanisms

机译：双铂簇激活丙烷C-H和C-C键：势能面和反应机理

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摘要

The activation mechanism of C_3H_8 catalyzed by the homonuclear bimetallic Pt_2 cluster has been detailedly explored on the singlet and triplet potential energy surfaces at BPW91/aug-cc-pvtz, Lanl2tz level. The C-H bond cleavage channel (dehydrogenation and the release of propylene) is kinetically predominant, whereas the C-C bond cleavage channel (demethanation and the release of ethane) should be ruled out. Furthermore, the release of propylene channel is kinetically favorable, while the dehydrogenation channel is thermodynamically preferable. Besides, both the C-H cleavage intermediate (Pt_2H_2C_3H_6b) and the C-C cleavage intermediates (CH_3HPt_2CHCH_3 and CH_3PtPtHC_2H_4) are thermodynamically preferred. The C-H cleavage intermediate (Pt_2H_2C_3H_6b) is kinetically favored, while the C-C cleavage intermediates (CH_3HPt_2 CHCH_3 and CH_3PtPtHC_2H_4) are kinetically hindered. The homonuclear bimetallic Pt_2 cluster toward propane exhibits higher reactivity than the Pt atom, which is in good agreement with the experimental observation.
机译：已在BPW91 / aug-cc-pvtz的Lant2tz水平上的单重态和三重态势能表面上详细探讨了同核双金属Pt_2团簇催化C_3H_8的活化机理。 C-H键裂解通道（脱氢和丙烯的释放）在动力学上占优势，而C-C键裂解通道（脱甲烷和乙烷的释放）应排除在外。此外，丙烯通道的释放在动力学上是有利的，而脱氢通道在热力学上是优选的。此外，C-H裂解中间体（Pt_2H_2C_3H_6b）和C-C裂解中间体（CH_3HPt_2CHCH_3和CH_3PtPtHC_2H_4）都是热力学上优选的。动力学上有利于C-H裂解中间体（Pt_2H_2C_3H_6b），而C-C裂解中间体（CH_3HPt_2 CHCH_3和CH_3PtPtHC_2H_4）在动力学上受阻。朝向丙烷的同核双金属Pt_2团簇比Pt原子具有更高的反应活性，与实验观察结果吻合良好。

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