FN

Fanfan Niu

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A first-principles study

Adsorption of small gas molecules on GeP<sub>3</sub> monolayer

Using first-principles calculation, we have studied the adsorption effect of small gas molecules (H2O, CO2, CH4, SO2, H2S, and NH3) on GeP3 monolayer. To determine the most stable adsorption site, five adsorption sites (center, Ge, P, bridge GeP, and bridge PP) were considered in ...