In:
physica status solidi (a), Wiley, Vol. 208, No. 10 ( 2011-10), p. 2380-2383
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.
Type of Medium:
Online Resource
ISSN:
1862-6300
,
1862-6319
DOI:
10.1002/pssa.v208.10
DOI:
10.1002/pssa.201084197
Language:
English
Publisher:
Wiley
Publication Date:
2011
detail.hit.zdb_id:
1481091-8
detail.hit.zdb_id:
208850-2
