Revealing the Minimum Energy Pathways for Formamide Hydrogenation Reactions in the Presence of Platinum and Platinum–Vanadium Clusters: A Quantum Chemical DFT/Nudged Elastic Band Study

Author:

Panina Natalia S.1,Klyukin Ilya N.2,Buslaeva Tatyana M.3,Fischer Andrei I.1ORCID

Affiliation:

1. St. Petersburg State Institute of Technology, Technical University, 26 Moskovsky pr., 190013 St. Petersburg, Russia

2. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 31 Leninskii pr., 117907 Moscow, Russia

3. Lomonosov Institute of Fine Chemical Technologies, MIREA-Russian Technological University, 86 Vernadsky Ave., 119454 Moscow, Russia

Abstract

A detailed study on the stages of catalytic reactions involving platinum and platinum-vanadium clusters has been carried out. Minimum energy pathways (MEP) of reactions have been constructed via the DFT/PBE0/def2tzvp method using NEB functional and optimized structures, and points of minima and transition states have been calculated. A two-step process for the conversion of formamide to methylamine under the action of H2 has been considered as a test reaction. The energy barriers of this reaction, not previously described in the literature, have been evaluated. It has been shown that the main changes in the structural characteristics of the reagents, as well as the migration of single H atoms from one metal center of clusters to another or to an organic substrate, are initiated at the molecular level by shifts corresponding to the vectors of normal vibrations of systems in transition states.

Funder

Ministry of Science and Higher Education of the Russian Federation

Publisher

MDPI AG

Subject

Inorganic Chemistry

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