DFT study on the regeneration of Pt/γ-Al_2O_3 catalyst: The effect of chlorine on the redispersion of metal species

Zhou Xintong; Zhang Yuhong; Wang Jiaxin

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DFT study on the regeneration of Pt/γ-Al_2O_3 catalyst: The effect of chlorine on the redispersion of metal species

机译：Pt /γ-Al_2O_3催化剂再生的DFT研究：氯对金属物种重新分析的影响

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The redispersion of metal particle on the catalyst support is closely related to the stable operation as well as the regeneration process of catalysts. Pt/gamma-Al2O3 is an important catalytic system for several industrial processes. Sintering of metal particles is usually a big challenge for Pt/gamma-Al2O3, and the redispersion strategies have been developed to reverse the sintering process. In this work, the redispersion of Pt on gamma-Al2O3 surface was studied via molecular simulation based on the density functional theory (DFT). The redispersion process was divided into two steps, the evaporation of Pt atom from the Pt cluster and the capture of Pt species over the Al2O3 surface. The result shows that the addition of HCl during the redispersion is helpful to both of the processes. The oxychlorination can reduce the minimum temperature of the Pt evaporation and increase the maximum allowable temperature of the capture of Pt species, leading to a thermodynamically favored redispersion process. The result explained the mechanism of the redispersion behavior of Pt on the gamma-Al2O3 support during oxychlorination for the Pt/gamma-Al2O3 catalyst. The method can also be extended to the study on the redispersion of other catalytic systems.

机译：金属颗粒对催化剂载体的重新溶液与稳定的操作以及催化剂的再生过程密切相关。 Pt / Gamma-Al2O3是几种工业过程的重要催化系统。金属颗粒的烧结通常是Pt / Gamma-Al2O3的大挑战，并且已经开发了重新分散策略以逆转烧结过程。在这项工作中，通过基于密度泛函理论（DFT）通过分子模拟研究了Pt对γ-Al2O3表面上的重新溶液。将重新分散过程分为两个步骤，从Pt簇蒸发pt原子并通过Al 2 O 3表面捕获Pt种类。结果表明，在重新分区期间添加HCL对这两个过程有帮助。氧氯化可以降低Pt蒸发的最小温度，并增加Pt物种捕获的最大允许温度，导致热力学上有利于重新分散过程。结果阐述了Pt /γ-Al2O3催化剂的氧氯化期间Pt对γ-Al2O3载体的重新分散行为的机制。该方法还可以扩展到其他催化系统的重新分散的研究。

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来源
《Applied Surface Science》 |2021年第15期|148988.1-148988.7|共7页
作者
Zhou Xintong; Zhang Yuhong; Wang Jiaxin;
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作者单位

Sinopec Res Inst Petr Proc Beijing 100083 Peoples R China;

Sinopec Res Inst Petr Proc Beijing 100083 Peoples R China;

Sinopec Res Inst Petr Proc Beijing 100083 Peoples R China;

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正文语种 eng
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关键词
Redispersion; Oxychlorination; Platinum; Aluminum oxide; Density functional theory;

机译：重新分散;氧氯化;铂;氧化铝;密度函数理论;

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2. Hydroconversion of n-paraffins in light naphtha using Pt/Al_2O_3 catalysts promoted with noble metals and/or chlorine [J] . Laila I.Ali, Abdel-Ghaffar A.Ali, Sameh M.Aboul-Fotouh Applied Catalysis, A. General: An International Journal Devoted to Catalytic Science and Its Applications . 2001,第1a2期

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3. Impact of the Residual Chlorine on the Heat of Adsorption of the Linear CO Species on Cu/Al_2O_3 Catalysts [J] . Salim Derrouiche, Vincent Perrichon, Daniel Bianchi The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2003,第33期

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DFT study on the regeneration of Pt/γ-Al_2O_3 catalyst: The effect of chlorine on the redispersion of metal species

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