Mechanistic Insights into Ag Nanoparticle Formation on β-AgWO Surfaces through Electron Beam Irradiation.

The formation of metal nanoparticles triggered by electron beam irradiations on the parent metal oxide is well-established, yet the precise mechanism remains elusive. To gain deeper insights into the time evolution of the electron beam-driven processes on (011), (111), (001), and (110) surfaces of β-AgWO, we have employed density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations to reveal the diffusion processes of Ag cations, the amorphization of the surfaces, and a straightforward interpretation of the time evolution for the formation of Ag nanoclusters at the β-AgWO surfaces. Present findings advanced a clear visualization, at the atomic level, of how the added electrons induce structural and electronic transformations at β-AgWO to render the formation of Ag metal nanoparticles/β-AgWO n/p-type semiconductors.