Comment on “Real-time atomistic simulation of the Ostwald ripening of TiO2 supported Au nanoparticles” by B. Zhu, R. Qi, L. Yuan and Y. Gao, Nanoscale, 2020, 12, 19142

Abstract

Using Monte Carlo simulations (MCS) in combination with an analytical model for the metal–metal interaction with the parameters based on density functional theory (DFT), Zhu, Qi, Yuan, and Gao predicted that the Ostwald ripening of Au nanoparticles on TiO₂ occurs primarily via the detachment and attachment of Au dimers. I show that this and some other predictions are not properly validated because the parameters employed in the analytical model in order to describe the Au–Au interaction are in fact inconsistent both with DFT and experimental thermodynamical data.