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Activation of H2 Molecules on Platinum and Platinum–Vanadium Clusters: DFT Quantum Chemical Modeling

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Abstract

The activation of H2 molecules by Pt4 and Pt3V clusters was studied by the nudged elastic band (NEB) DFT/PBE0/def2tzvp quantum chemical method with construction of minimum energy paths (MEPs). In the case of Pt4 and Pt3V clusters, barrier-free dissociative adsorption of H2 molecules occurs at the 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 specific features of coordination of H2 molecules are explained at the level of the MO method. Migration of the H atom from one cluster metal center to another in the model clusters (as probably in the case of hydrogen spillover) occurs at low activation barriers in the direction of the displacement vector corresponding to the normal vibrations of the system in the transition state. A significant role of Pt−H−Pt and V−H−Pt bridging groups in hydrogen migration has been revealed: they facilitate the transition of H atoms from one metal center of the cluster to another.

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Notes

  1. The catalyst based on Pt3V, whose synthesis is described in [10], is planned for use in the hydrogenation/dehydrogenation of toluene/methylcyclohexane.

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ACKNOWLEDGMENTS

This study was performed using computer resources provided by the High-Performance Computing Center of the St. Petersburg State Institute of Technology (Technical University).

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This work was supported by ongoing institutional funding. No additional grants to carry out or direct this particular research were obtained.

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Authors and Affiliations

  1. St. Petersburg State Institute of Technology (Technical University), 190013, St. Petersburg, Russia

    N. S. Panina & A. I. Fischer

  2. Russian Technological University (Lomonosov Institute of Fine Chemical Technologies, MIREA), 119571, Moscow, Russia

    T. M. Buslaeva

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  1. N. S. Panina
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Correspondence to N. S. Panina.

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Translated by L. Smolina

Abbreviations and notation: DFT is the density functional theory; NEB, nudged elastic band method; МЕР, minimum energy path; МО, molecular orbital; АО, atomic orbital; TS, transition state; min, minimum; q, charge; Еtotal, total electron energy; ZPE, zero point energy; au, atomic units of energy; HSPE, hydrogen spillover effect.

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Panina, N.S., Buslaeva, T.M. & Fischer, A.I. Activation of H2 Molecules on Platinum and Platinum–Vanadium Clusters: DFT Quantum Chemical Modeling. Kinet Catal 64, 588–602 (2023). https://doi.org/10.1134/S0023158423050075

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