Doping and vacancy effects of graphyne on SO₂ adsorption

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• 作者：Sunkyung Kim ; Jin Yong Lee ; ^{jinylee@skku.edu}
• 关键词：Sulfur dioxide (SO2) ; Graphyne ; Doping ; Defect ; Adsorption
• 刊名：Journal of Colloid and Interface Science
• 出版年：2017
• 出版时间：1 May 2017
• 年：2017
• 卷：493
• 期：Complete
• 页码：123-129
• 全文大小：1254 K
• 卷排序：493

文摘

The adsorption of sulfur dioxide (SO2) on pristine and modified graphyne (including boron- or nitrogen- doping and introducing a single carbon atom defect) was investigated by density functional theory calculations. The structural, electronic, and magnetic properties of graphyne were changed according to the dopant atom site of doping and vacancy. SO2 adsorption was obviously affected by modification of graphyne. SO2 weakly interacted with pristine and nitrogen-doped graphynes. Boron doping at the sp-hybridized carbon site and introducing a single carbon atom vacancy in graphyne brought about a dramatic enhancement in SO2 adsorption. The strongly chemisorbed SO2 at these active sites caused deformation of the graphyne structure and electron redistribution, which induced changes in the conductivity and magnetism of graphynes.