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Physisorption of cis‐ and trans‐decalin on Pt4 clusters from density functional theory calculations

The adsorption of cis‐ and trans‐decalin on Pt4 clusters was investigated using density functional theory calculations. A number of low‐lying Pt4–decalin isomers were identified with an extensive structure screening. Typical physisorption of trans‐ and cis‐decalins on Pt4 surfaces was noted. The geometrical and electronic properties of Pt4 clusters are subjected to minor changes upon decalin adsorption. The rhombus Pt4 structures are found in most of the low‐lying isomers, while the tetrahedral and square Pt4 appear in a few individuals. Trans‐ and cis‐decalins behave similarly in the adsorption although the Pt4–trans‐decalin complexes are slightly more stable than the corresponding Pt4–cis‐decalin isomers. Three main adsorption patterns distinguished with the number and circumstance of Pt atom(s) and H atoms in decalin are characterized among the low‐lying isomers. The revealed Pt4–decalin interaction patterns could be useful for future study of dehydrogenation and cracking reactions of cycloalkanes catalyzed by Pt nanoclusters.