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    题名: Density functional analysis of gaseous molecules adsorbed on metal ion/defective nano-sheet graphene
    作者: Jin-Pei Deng;Wen-Hua Chuang;Chin-Kuen Tai;Hsien-Chang Kao;Jiunn-Hung Pan;Bo-Cheng Wang
    关键词: Defective graphene;Gas adsorption;Metal complexes
    日期: 2016-12
    上传时间: 2017-03-22 02:10:28 (UTC+8)
    出版者: Elsevier BV
    摘要: Density functional theory was applied to calculate the adsorption property of metal/hexa-vacancy defective graphene (denoted as HDG-M, M: Fe2+, Co2+, Ni2+, Cu2+ and Zn2+) with O- and N-dopants. We investigate the adsorption properties of these complexes between gaseous molecules and HDG-M. Our results show that HDG-Cu has a high selectivity for O2, but HDG-Fe has a good ability to capture many gases such as CO, NO and O2. Our calculations could provide useful information for designing new graphene-based adsorbents to remove undesired gases, which may poison the metal catalysts in reaction processes.
    關聯: Chemical Physics Letters 664, pp.70–72
    DOI: 10.1016/j.cplett.2016.10.022
    显示于类别:[化學學系暨研究所] 期刊論文

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