A density functional study on the aggregation of alumina clusters

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• 作者：Guocheng Wang ; Yuanyou Xiao ; Yulai Song ; Haichen Zhou…
• 关键词：Aggregation reactions ; Alumina clusters ; Alumina aggregates ; Transition state ; Thermodynamic properties
• 刊名：Research on Chemical Intermediates
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：43
• 期：3
• 页码：1447-1463
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Catalysis; Physical Chemistry; Inorganic Chemistry;
• 出版者：Springer Netherlands
• ISSN：1568-5675
• 卷排序：43

文摘

A calculation has been performed to explore the mechanism of aggregation reaction between two small molecular clusters [(Al₂O₃)_n1 and (Al₂O₃)_n2] by the density functional theory method. Five pathways of aggregation reactions between two different (Al₂O₃)₁ clusters isomers were identified. The detailed process of (Al₂O₃)₁ interaction with (Al₂O₃)₂ were also obtained. All the products of the aggregation reactions between two cage structures are cage-dimer structures. We calculated the thermodynamic properties of all the aggregate clusters. The Gibbs free energy changes of aggregation reactions in 0–1000 K were negative and increased with the temperature increase. The energy changes of enthalpy and entropy were also obtained.