Investigation of heavy metal atoms adsorption onto graphene and graphdiyne surface: A density functional theory study

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• 作者：A. Hamed Mashhadzadeh^a ; A.M. Vahedi^b ; M. Ardjmand^b ; M. Ghorbanzadeh Ahangari^c ; ^{m.ghorbanzadeh@umz.ac.ir}
• 关键词：DFT ; Graphene ; Graphdiyne ; Heavy metal atoms ; Adsorption
• 刊名：Superlattices and Microstructures
• 出版年：2016
• 出版时间：December 2016
• 年：2016
• 卷：100
• 期：Complete
• 页码：1094-1102
• 全文大小：1987 K
• 卷排序：100

文摘

Graphene and Graphdiyne was used as adsorbent for heavy metals like Silver, Copper, Nickel and zinc. DFT calculation indicates that graphene and graphdiyne is more capable to absorb Nickel atom. Absorbed energy between Nickel atom with graphene and graphdiyne is −2.8 eV and 3.4 eV respectively.