Catalytic Property and Stability of Subnanometer Pt Cluster on Carbon Nanotube in Direct Propane Dehydrogenation,Chinese Journal of Chemistry

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Catalytic Property and Stability of Subnanometer Pt Cluster on Carbon Nanotube in Direct Propane Dehydrogenation
Chinese Journal of Chemistry ( IF 5.5 ) Pub Date : 2020-10-30 , DOI: 10.1002/cjoc.202000415
XiaoYing Sun ₁ , JiaHui Xue ₁ , Yu Ren ₂ , XinYu Li ₁ , LiJing Zhou ₁ , Bo Li ₃ , Zhen Zhao _{1,

2}

Affiliation

The stability of nanosized platinum catalyst in direct propane dehydrogenation reaction is one of most critical challenges, which hinders the further improvements of catalytic performance. The cokes from side reaction covering the active site seriously undermine the catalyst stability. In this work, first principles calculations are performed to explore the catalytic properties of supported subnanometer platinum cluster on carbon nanotube support and focus is put on the inhibition of deep dehydrogenation. The reactivities of metal, interface, and tin promoter are investigated at the same footing. The whole reaction pathway from propane adsorption to propene desorption is revealed for different sites. It turns out that the C—H bond activation in propane is not the catalytic step with the largest barrier. Instead, the desorption of propene is more difficult. The comparison between different sites indicates that the interface between metal and support and Sn promoter is helpful to curb the propene deep dehydrogenation. Moreover, a descriptor is proposed to screen the potential effective propane direct dehydrogenation catalyst. The current work provides important insights on the development of new dehydrogenation catalyst.

中文翻译：

碳纳米管直接丙烷脱氢对亚纳米铂簇的催化性能和稳定性

纳米铂催化剂在丙烷直接脱氢反应中的稳定性是最关键的挑战之一，阻碍了催化性能的进一步提高。来自覆盖活性位点的副反应的焦炭严重破坏了催化剂的稳定性。在这项工作中，进行第一性原理计算以探索碳纳米管载体上负载的亚纳米铂簇的催化性能，并将重点放在抑制深度脱氢上。在相同的基础上研究了金属，界面和锡助催化剂的反应性。揭示了从丙烷吸附到丙烯解吸的整个反应路径。事实证明，丙烷中的CH键活化不是具有最大障碍的催化步骤。反而，丙烯的解吸比较困难。不同位点之间的比较表明，金属与载体和Sn助催化剂之间的界面有助于抑制丙烯的深度脱氢。此外，提出了描述符来筛选潜在有效的丙烷直接脱氢催化剂。目前的工作为新型脱氢催化剂的开发提供了重要的见识。

更新日期：2020-10-30

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