Adsorption of diatomic gas molecules on transition-metal-decorated GeC monolayers

In this work, we study the adsorption of O-2, N-2 and NO molecules on graphene-like germanium carbide monolayers (2DGeC) decorated with transition metal (TM) atoms (Au, Ag and Cu) using density functional calculations. The results show that, in comparison with the pristine 2DGeC, the TM adatoms enhance the adsorption of these molecules, except for N-2 on Au-2DGeC and Ag-2DGeC. The largest increment of adsorption energy (E-A) for the studied molecules is found for the Cu-adatom case, followed by the Ag and Au ones, in decreasing order of E-A. Moreover, the metal-decorated 2DGeC monolayers give electronic charge to the adsorbed molecules, which weakens the molecule bond. In all the TM-decorated 2DGeC, the N-2 molecule has the smallest values of E-A, in comparison with the other studied molecules. Finally, since NO has the largest E-A in comparison with those of O-2 and N-2 on the TM-decorated 2DGeC, these nanosheets could be used as NO traps to fight air pollution.

Automated summary

In this study, the adsorption of O-2, N-2, and NO molecules on graphene-like germanium carbide monolayers decorated with transition metal atoms was investigated. The results showed that the transition metal adatoms enhanced the adsorption of these molecules, with Cu atoms having the highest impact. The metal decoration weakened the molecular bond.