Gas adsorption enhancement on transition-metal-decorated tin carbide monolayers

Abstract The interaction between diatomic gas molecules O2, N2 and NO with tin carbide monolayers (2DSnC) decorated with transition-metal (TM) atoms (Au, Ag and Cu) was investigated by using density functional calculations. The results indicate that the addition of TM atoms to 2DSnC considerably improves the molecule adsorption energy. The most stable molecule adsorption configurations and energies, together with the electronic properties of the molecule-TM-2DSnC complexes, were also obtained. The Cu adatom has the largest molecule adsorption-energy enhancement followed, in decreasing order, by Au and Ag. In general, NO is strongly bound to TM-2DSnC, followed by O2. Moreover, when O2 interacts with the Au adatom, it is spontaneously dissociated. N2 is, in comparison with the other studied molecules, less strongly adsorbed to TM-decorated 2DSnC. The results indicate that Cu- and Ag-2DSnC could be used as NO traps.