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

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 tran...

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Bibliographic Details
Published in:Inorganics
Main Authors: Natalia S. Panina, Ilya N. Klyukin, Tatyana M. Buslaeva, Andrei I. Fischer
Format: Article
Language:English
Published: MDPI AG 2023-09-01
Subjects:
platinum
platinum-vanadium catalysts
hydrogen migration
formamide
DFT modelling
activation barriers of reactions
Online Access:https://www.mdpi.com/2304-6740/11/10/384

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https://www.mdpi.com/2304-6740/11/10/384

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