• Journal of the Korean Chemical Society
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• v.64 no.6
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• pp.334-344
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• 2020

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.