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) have constructed via DFT/PBE0/def2tzvp method using NEB functional optimized structures, points minima transition states calculated. two-step process for conversion formamide to methylamine under action H2 considered as a test reaction. The barriers this reaction, not previously described in literature, evaluated. It shown that main changes structural characteristics reagents, well migration single H atoms from one metal center another or an organic substrate, are initiated at molecular level by shifts corresponding vectors normal vibrations systems states.