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

✍ Scribed by Yu, Shengping ;Zeng, Qun ;Yang, Shengyong ;Yang, Mingli

Book ID: 105366383
Publisher: John Wiley and Sons
Year: 2011
Tongue: English
Weight: 287 KB
Volume: 208
Category: Article
ISSN: 0031-8965
DOI: 10.1002/pssa.201084197

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✦ Synopsis

Abstract

The adsorption of cis‐ and trans‐decalin on Pt~4~ clusters was investigated using density functional theory calculations. A number of low‐lying Pt~4~–decalin isomers were identified with an extensive structure screening. Typical physisorption of trans‐ and cis‐decalins on Pt~4~ surfaces was noted. The geometrical and electronic properties of Pt~4~ clusters are subjected to minor changes upon decalin adsorption. The rhombus Pt~4~ structures are found in most of the low‐lying isomers, while the tetrahedral and square Pt~4~ appear in a few individuals. Trans‐ and cis‐decalins behave similarly in the adsorption although the Pt~4~–trans‐decalin complexes are slightly more stable than the corresponding Pt~4~–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 Pt~4~–decalin interaction patterns could be useful for future study of dehydrogenation and cracking reactions of cycloalkanes catalyzed by Pt nanoclusters.

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