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KMID : 1059520200640060334
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Journal of the Korean Chemical Society
2020 Volume.64 No. 6 p.334 ~ p.344
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Theoretical Investigation for the Adsorption of Atmospheric Harmful Gases on the Germanene Sheet
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Seo Hyun-Il
Kim Dong-Hyun
Baek Soo-Jin
Shin Chang-Ho
Kim Seung-Joon
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Abstract
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The adsorption of various atmospheric harmful gases (COx, NOx, SOx) on graphene-like Germanene 2D sheet was theoretically investigated using density functional theory(DFT) method. The structures were fully optimized at the B3LYP/cc-pvDZ and CAM-B3LYP/cc-pvDZ levels of theory and confirmed to be a local minimum by the calculation of the harmonic vibrational frequencies. The adsorptions of gases on the Germanene sheet were predicted to be a physisorption process for CO, CO2, NO, and SO2 gases but to be a chemisorption process for NO2, SO, and SO2 gases.
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KEYWORD
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Germanene sheet, DFT, Atmospheric harmful gases (COx, NOx, SOx)
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