Density functional theory study of gas molecules inactivation pathway on pristine germanene nanosheet.

By utilizing density functional theory, we investigated the adsorption of gas molecules (NO2 and SO2) on Germanene nanosheets (GeNS). Our findings reveal that GeNS displays notably high reactivity toward these gas molecules, with adsorption energies exceeding 1.00eV. The stability of GeNS at elevated temperatures and the thermodynamics of the adsorption process have been thoroughly investigated. These findings point toward promising applications for GeNS in the development of metal-free catalysts. Furthermore, the comprehensive examination of gas molecules inactivation pathways on GeNS enhances the understanding of its properties and opens avenues for exploring its potential as both catalysts and gas sensors. [ABSTRACT FROM AUTHOR]