Adsorption of small molecules on the [Zn-Zn]2+ linkage in zeolite. A DFT study of ferrierite

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• 作者：Lubomir Benco ^{lubomir.benco@univie.ac.at}
• 关键词：Simulated adsorption ; [Zn-Zn]2+ linkage ; Chemisorption ; Dispersion-corrected DFT
• 刊名：Surface Science
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：656
• 期：Complete
• 页码：115-125
• 全文大小：2591 K
• 卷排序：656

文摘

Periodic DFT VASP calculation. Simulated adsorption on the [Zn-Zn]2+ linkage in a zeolite. Small molecules can be physisorbed or chemisorbed. Zn+ cation forms covalent bonds. Chemisorption can cause the change of the oxidation state.