Construction of a Unique Structure of Ru Sites in the RuP Structure for Propane Dehydrogenation,ACS Applied Materials & Interfaces

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Construction of a Unique Structure of Ru Sites in the RuP Structure for Propane Dehydrogenation
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2021-07-07 , DOI: 10.1021/acsami.1c07842
Tianxing Yang _{1,

2} , Yuan Zhong ₁ , Jiale Li ₁ , Rui Ma ₃ , Hong Yan ₁ , Yanan Liu _{1,

2} , Yufei He _{1,

2} , Dianqing Li _{1,

2}

Affiliation

It is an important task to develop low-cost and anticoking catalysts for the propane dehydrogenation (PDH) reaction. In this work, the P element is introduced to the Ru-based catalyst to obtain Ru sites with a unique structure and the obtained Ru_xP_y (x/y = 2:1, 1:1, 1:2) catalysts are then employed in PDH. Density functional theory (DFT) results show that the addition of P leads to the formation of separated Ru sites and the adjustment of the valance band state of Ru. The upward shift of the d-band center leads to a reduction of the reaction energy barrier for dehydrogenation of propane and an enhancement of catalytic activity. The analysis of the competition between propylene deep dehydrogenation and propylene desorption for each catalyst shows that desorption of propylene is preferred on the RuP(112) surface. Considering both catalytic activity and propylene selectivity, the RuP catalyst is potential for the propane dehydrogenation reaction. On the RuP surface, the PDH reaction proceeds by the dehydrogenation of the H atom on the methylene group (isopropyl pathway), thus restraining the deep dehydrogenation of propylene. The Ru_xP_y catalysts are also synthesized in experiments, and PDH evaluation shows that the RuP structure is a remarkable PDH catalyst with a stable structure, anticoking ability, and low cost.

中文翻译：

在丙烷脱氢的RuP结构中构建独特的Ru位结构

开发低成本、抗结焦的丙烷脱氢（PDH）反应催化剂是一项重要任务。在这项工作中，将 P 元素引入 Ru 基催化剂以获得具有独特结构的 Ru 位点，并获得 Ru _x P _y(x/y = 2:1, 1:1, 1:2) 催化剂然后用于 PDH。密度泛函理论（DFT）结果表明，P的加入导致分离的Ru位点的形成和Ru价带状态的调整。d带中心的上移导致丙烷脱氢反应能垒的降低和催化活性的提高。对每种催化剂的丙烯深度脱氢和丙烯解吸之间的竞争分析表明，在 RuP(112) 表面上丙烯的解吸是优选的。考虑到催化活性和丙烯选择性，RuP 催化剂有潜力用于丙烷脱氢反应。在 RuP 表面，PDH 反应通过亚甲基上的 H 原子脱氢（异丙基途径）进行，从而抑制丙烯的深度脱氢。汝实验中还合成了_x P_y催化剂，PDH评价表明RuP结构是一种结构稳定、抗结焦能力强、成本低的优异PDH催化剂。

更新日期：2021-07-21

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