Activation of Molecules H 2  on Platinum and Platinovanadium Clusters: Quantum-Chemical DFT Modeling

N. S. Panina; Панина Н. С.; T. M. Buslaeva; Буслаева Т. М.; A. I. Fischer; Фишер А. И.

doi:10.31857/S0453881123050076

Activation of Molecules H₂ on Platinum and Platinovanadium Clusters: Quantum-Chemical DFT Modeling

作者: Panina N.¹, Buslaeva T.², Fischer A.¹
隶属关系:
1. St. Petersburg State Institute of Technology (Technical University)
2. MIREA – Russian Technological University (Lomonosov Institute of Fine Chemical Technologies)
期: 卷 64, 编号 5 (2023)
页面: 589-604
栏目: ARTICLES
URL: https://journals.rcsi.science/0453-8811/article/view/140947
DOI: https://doi.org/10.31857/S0453881123050076
EDN: https://elibrary.ru/TSJBXS
ID: 140947

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详细

The NEB DFT/PBE0/def2tzvp quantum-chemical method with the construction of minimum energy paths (MEP) was used to study the activation of H₂ molecules by Pt₄ and Pt₃V clusters. It is shown that, in the case of Pt₄ and Pt₃V clusters, barrier-free dissociative adsorption of H₂ molecules occurs on platinum centers, while molecular adsorption of hydrogen occurs on the vanadium atom in Pt₃V with a slight weakening of the H–H bond, but without its breaking. The noted features of the coordination of H₂ molecules are explained at the level of the MO method. It has been established that the migration of the H atom from one cluster metal center to another in the considered model clusters, as, possibly, in the phenomenon of hydrogen spillover, occurs at small activation barriers in the direction of the displacement vector corresponding to the normal vibration of the system in the transition state. In the process of hydrogen migration, a significant role of Pt–H–Pt and V–H–Pt bridging groups, which facilitate the transition of H atoms from one metal center of the cluster to another, has been revealed.

关键词

platinum, platinum-vanadium catalysts, hydrogen migration, spillover, DFT modeling, activation barriers of reactions, transition states

参考

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