DFT investigation of metal-decorated silicon carbide nanosheets for the adsorption of NH3

The threat that ammonia (NH3) poses in various human activity environments drives the necessity of sensors of higher sensitivity. Two-dimensional (2D) materials have attracted attention for this particular purpose, with 2D silicon carbide being one prospect for this application. However, this potential use has been relatively unex-plored. In this work, we study the adsorption of NH3 on pristine and metal (Li, Na, Mg, Ca, Ag, Au, Cu, Pd, and Ti) decorated silicon carbide monolayers (2D-SiC) using a first-principles approach based on Density-Functional Theory. Energetic analyses were performed to determine the enhancement or deterioration of the NH3 adsorption capacities of the 2D-SiC. The results show that the Ag-and Au-decorated monolayers are the best candidates for NH3 capturing due to the large adsorption energies found in these systems.

Automated summary

In this study, the adsorption of NH3 on two-dimensional silicon carbide monolayers decorated with different metals was investigated using first-principles calculations. The results reveal that Ag and Au-decorated monolayers exhibit the highest NH3 adsorption energies, making them promising candidates for NH3 capturing.