Quantum-Chemical Study of Methane Dehydrogenation on Neutral, Cationic, and Anionic Clusters Pt_(2-5) by DFT Method

摘要

Gas phase reaction of platinum clusters with small organic molecules exhibit unusual dependence of reactivity on the size and charge of the cluster [1]. The experimental data [2, 3] indicate that the Pt_(2-5) clusters have the greatest activity in the reaction of the methane activation. The studies we carried out [4] have revealed the isomers of Pt_(2-5) clusters with a maximum binding energy and the corresponding multiplicity value. For the neutral Pt_(2-5) clusters, the lowest energy show the triplets, except for a trigonal bipyramid [Pt5(B)], whose multiplicity value is 5.