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Issue 41, 2014
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A first-principles study of gas adsorption on germanene

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The adsorption of common gas molecules (N2, CO, CO2, H2O, NH3, NO, NO2, and O2) on germanene is studied with density functional theory. The results show that N2, CO, CO2, and H2O are physisorbed on germanene via van der Waals interactions, while NH3, NO, NO2, and O2 are chemisorbed on germanene via strong covalent (Ge–N or Ge–O) bonds. The chemisorption of gas molecules on germanene opens a band gap at the Dirac point of germanene. NO2 chemisorption on germanene shows strong hole doping in germanene. O2 is easily dissociated on germanene at room temperature. Different adsorption behaviors of common gas molecules on germanene provide a feasible way to exploit chemically modified germanene.

Graphical abstract: A first-principles study of gas adsorption on germanene

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Publication details

The article was received on 24 Jul 2014, accepted on 28 Aug 2014 and first published on 29 Aug 2014

Article type: Paper
DOI: 10.1039/C4CP03292F
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Phys. Chem. Chem. Phys., 2014,16, 22495-22498

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    A first-principles study of gas adsorption on germanene

    W. Xia, W. Hu, Z. Li and J. Yang, Phys. Chem. Chem. Phys., 2014, 16, 22495
    DOI: 10.1039/C4CP03292F

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