Adsorption and dissociation of Cl₂ molecule on ZnO nanocluster

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• 作者：Javad Beheshtian^a ; Ali Ahmadi Peyghan^b ; ^{ahmadi.iau@gmail.com} ; Zargham Bagheri^c
• 关键词：Zinc oxide nanocluster ; Chlorine gas ; DFT ; Electronic structure
• 刊名：Applied Surface Science
• 出版年：2012
• 期刊代码：6_01694332
• 类别：ms
• 出版时间：1 August, 2012
• 卷：258
• 期：20
• 页码：8171-8176
• 文件大小：1019 K

摘要

Adsorption of chlorine molecule (Cl₂) on the Zn₁₂O₁₂ nano-cage has been analyzed using density functional theory. It has been shown that the Cl₂ molecule is strongly adsorbed on the cluster via two mechanisms including chemisorption and dissociation with Gibbs free energy changes in the range of 鈭?.36 to 鈭?.92 eV at 298 K and 1 atm. These processes also significantly change the electronic properties of cluster by decreasing its HOMO/LUMO energy gap and increasing the work function. The Fermi level shifts towards lower energies upon the interactions between Cl₂ and the cluster, resulting in raised potential barrier of the electron emission for the cluster and hence avoiding the field emission. The Zn₁₂O₁₂ cluster is transformed to a p-type semiconductor substance upon the Cl₂ dissociation. We believe that the obtained results may be helpful in several fields of study such as sensors, catalysts, and field emission investigations.