A theoretical study of the ability of 2D monolayer Au (111) to activate gas molecules

The adsorption and activation of gas molecules are investigated substantially in solid-gas heterogeneous catalysis. Here we investigated the interaction between gas molecules and unique two-dimensional monolayer Au (111) structure using density functional theory. It is found that CO2, H2O, N-2 and CH4 molecules are weakly adsorbed on the surface with the adsorption energies between -0.150 and -0.250 eV due to van der Waals interaction. While CO, NO, NO2, and NH3 molecules are adsorbed more stably with the adsorption energies between -0.300 and -0.470 eV. Especially, the bond length of CO is stretched by 0.038 angstrom and the bond angle of NO2 is obviously enlarged by 10.460 degrees. The activation originates from the rearrangement of molecule orbitals and the orbitals hybridization between the partial orbitals of gas molecules and Au-5d orbitals. The fundamental analyses of adsorption mechanism and electronic properties may provide guidance for the applications of two-dimensional monolayer metal catalysis. (C) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Automated summary

Gas molecules' adsorption and activation on two-dimensional monolayer Au (111) structure were investigated using density functional theory. Different gas molecules show varying adsorption energies and stabilities on the surface, with activation attributed to the rearrangement of molecular orbitals and interaction between gas molecules and metal orbitals.