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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/110046

    Title: Density functional analysis of gaseous molecules adsorbed on metal ion/defective nano-sheet graphene
    Authors: Jin-Pei Deng;Wen-Hua Chuang;Chin-Kuen Tai;Hsien-Chang Kao;Jiunn-Hung Pan;Bo-Cheng Wang
    Keywords: Defective graphene;Gas adsorption;Metal complexes
    Date: 2016-12
    Issue Date: 2017-03-22 02:10:28 (UTC+8)
    Publisher: Elsevier BV
    Abstract: 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.
    Relation: Chemical Physics Letters 664, pp.70–72
    DOI: 10.1016/j.cplett.2016.10.022
    Appears in Collections:[化學學系暨研究所] 期刊論文

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