Physisorption of cis‐ and trans‐decalin on Pt4 clusters from density functional theory calculations
Physisorption of cis‐ and trans‐decalin on Pt4 clusters from density functional theory calculations
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根据密度泛函理论计算顺式和反式十氢化萘在 Pt4 簇上的物理吸附
DOI：
10.1002/pssa.201084197
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
Mingli Yang
中科院分区：
文献类型：
--
作者：
Shengping Yu;Q. Zeng;Shengyong Yang;Mingli Yang
采用密度泛函理论研究了顺式和反式十氢萘在Pt 4原子簇上的吸附.通过广泛的结构筛选鉴定了许多低位置的Pt 4-十氢化萘异构体。注意到反式和顺式十氢化萘在Pt 4表面上的典型物理吸附。Pt 4团簇的几何和电子性质受到轻微的变化后，十氢萘吸附。菱形Pt 4结构存在于大多数低位异构体中，而四面体和正方形Pt 4出现在少数个体中。反式和顺式萘烷在吸附中表现相似，尽管Pt 4-反式萘烷络合物比相应的Pt 4-顺式萘烷异构体稍微更稳定。在十氢萘的低位置异构体中，铂原子和氢原子的数目和位置决定了它们的三种主要吸附模式。所揭示的Pt 4-十氢萘相互作用模式可能是有用的，为未来的研究环烷烃的脱氢和裂解反应的Pt纳米簇催化剂。
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.
DOI：
10.1002/pssa.200982226
发表时间：
2009-09
期刊：
physica status solidi (a)
影响因子：
--
作者：
Jing-yu Hu;Xiao Lu;J. Foord;Qiang Wang
通讯作者：
Jing-yu Hu;Xiao Lu;J. Foord;Qiang Wang