Molecular oxygen dissociation on tin carbide monolayers with gold adatoms

In this work, the interactions between oxygen molecule O-2 with pristine and gold-decorated tin carbide (SnC) monolayers were investigated by using density functional calculations. The results indicate that O-2 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 O-2 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 O-2 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. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, the interactions between oxygen molecule O-2 and pristine or gold-decorated SnC monolayers were investigated using density functional calculations. Results showed that O-2 is adsorbed in a bond-like configuration on the pristine SnC monolayer, and when a gold adatom is present, O-2 dissociates and adsorbs on different tin atoms.