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/γ-Al₂O₃ is an important catalytic system for several industrial processes. Sintering of metal particles is usually a big challenge for Pt/γ-Al₂O₃, and the redispersion strategies have been developed to reverse the sintering process. In this work, the redispersion of Pt on γ-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 γ-Al₂O₃ support during oxychlorination for the Pt/γ-Al₂O₃ catalyst. The method can also be extended to the study on the redispersion of other catalytic systems.

金属颗粒在催化剂载体上的再分散与催化剂的稳定运行以及再生过程密切相关。的Pt /γ-Al系₂ ö ₃是用于几种工业过程的一个重要的催化系统。金属颗粒的烧结，通常为铂/γ-Al系的一大挑战₂ ö ₃，并再分散的策略已经被开发，以扭转烧结过程。在这项工作中，Pt上的γ-Al再分散₂ ö ₃表面经由基于密度泛函理论（DFT）分子模拟研究。再分散过程分为两个步骤：从Pt团簇中蒸发Pt原子和在Al _2上捕获Pt物种O ₃表面。结果表明，在再分散过程中添加HCl对这两个过程均有帮助。氧氯化可降低Pt蒸发的最低温度，并提高Pt物种捕获的最高允许温度，从而导致热力学上有利于再分散的过程。结果解释的Pt上的γ-Al再分散行为的机构₂ ø ₃氧氯化为在Pt /γ-Al系中支持₂ ö ₃催化剂。该方法还可以扩展到其他催化体系再分散的研究。