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首页> 外文期刊>RSC Advances >Theoretical insight into the C-H and C-C scission mechanism of ethane on a tetrahedral Pt-4 subnanocluster
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Theoretical insight into the C-H and C-C scission mechanism of ethane on a tetrahedral Pt-4 subnanocluster

机译：四面体Pt-4亚纳米簇上乙烷的C-H和C-C断裂机理的理论见解

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摘要

The activation mechanism of C2H6 on a Pt-4 cluster has been theoretically investigated in the ground state and the first excited state potential energy surfaces at the BPW91/Lanl2tz, aug-cc-pvtz//BPW91/Lanl2tz, 6-311++G(d, p) level. On the Pt-4 cluster, the optimal channel order was kinetically as follows: demethanation > dehydrogenation > deethylenation from C2H6. The two-fold dehydrogenation of ethane to acetylene was almost equivalent to its single dehydrogenation to ethylene, both thermodynamically and kinetically. In addition, the C-H cleavage intermediate was kinetically more preferable than the C-C cleavage intermediate, while both the C-H cleavage intermediate and the C-C cleavage intermediate were thermodynamically favoured. Nevertheless, the extremely stable C-H cleavage intermediate was trapped in a deep well, which hindered the release of H-2. Together with the excellent reactivity of the Pt-4 cluster, for the design of an efficient and selective catalyst towards the dehydrogenation of C2H6, one can expect that it is necessary to improve the release of H-2 from the C-H cleavage intermediate by introducing some additive or support into the Pt-4 cluster, which decreases the binding of the catalyst towards H-2. Concerning selectivity, the Pt atom was the most favourable for the dehydrogenation, the Pt-2 cluster was the most preferable for deethylenation, and the Pt-4 cluster was the most beneficial for the demethanation. Both Pt-4 and Pt-2 clusters exhibited more promising catalytic performance compared with the mononuclear Pt atom towards C2H6 activation.
机译：理论上已经研究了在基态和第一激发态势能面BPW91 / Lanl2tz，aug-cc-pvtz // BPW91 / Lanl2tz，6-311 ++ G上Ct6团簇上C2H6的激活机理（d，p）级。在Pt-4簇上，动力学上的最佳通道顺序为：脱甲烷化>脱氢>从C2H6脱乙烯。在热力学和动力学上，乙烷两次脱氢为乙炔几乎等同于其单次脱氢为乙烯。另外，C-H裂解中间体在动力学上比C-C裂解中间体更优选，而C-H裂解中间体和C-C裂解中间体均在热力学上是有利的。然而，极其稳定的C-H裂解中间体被困在一个深井中，这阻碍了H-2的释放。结合Pt-4团簇的出色反应性，为设计一种有效的，选择性的C2H6脱氢催化剂，人们可以期望有必要通过引入一些方法来改善CH裂解中间体中H-2的释放。 Pt-4簇中的添加剂或载体，降低了催化剂与H-2的结合力。关于选择性，Pt原子最有利于脱氢，Pt-2簇最优选用于脱乙烯，Pt-4簇最有利于脱甲烷。与单核Pt原子相比，Pt-4和Pt-2簇都表现出更有希望的催化性能，可活化C2H6。

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