Molecular oxygen dissociation on tin carbide monolayers with gold adatoms

Abstract

In this work, the interactions between oxygen molecule O2 with pristine and gold-decorated tin carbide (SnC) monolayers were investigated by using density functional calculations. The results indicate that O2 is adsorbed, with an energy of 0.95 eV, on the pristine SnC nanosheet in a bond-like configuration with each oxygen close to a carbon and a tin atom, respectively. There is a large electronic charge transfer from the SnC monolayer to the O2 molecule, which enlarges the molecule internal bond, indicating an activation towards a peroxo-like state. Also, a gold adatom can strongly bind to the SnC monolayer over a C atom. Furthermore, when O2 interacts with this Au adatom, it is spontaneously dissociated with an energy gain of 1.84 eV and where the final adsorption configuration consists of each oxygen on the top of different tin atoms but sharing the gold one.