Mechanistic Insights into Ag Nanoparticle Formation on β-Ag2WO4 Surfaces through Electron Beam Irradiation

Mechanistic Insights into Ag Nanoparticle Formation on β-Ag₂WO₄ Surfaces through Electron Beam Irradiation

Abstract: 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-Ag₂WO₄, 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-Ag₂WO₄ surfaces. Present findings advanced a clear visualization, at the atomic level, of how the added electrons induce structural and electronic transformations at β-Ag₂WO₄ to render the formation of Ag metal nanoparticles/β-Ag₂WO₄ n/p-type semiconductors.

Author(s): André Rodrigues-Pinheiro, Amanda F. Gouveia, Elson Longo, Juan Andrés, Miguel A. San-Miguel

ACS Physical Chemistry Au

Published: October 31, 2024

DOI: https://doi.org/10.1021/acsphyschemau.4c00062

CDMF

The CDMF, hosted at the Federal University of São Carlos (UFSCar), is one of the Research, Innovation and Dissemination Centers (RIDC) supported by the São Paulo State Research Support Foundation (Fapesp), and also receives investment from the National Council Scientific and Technological Development (CNPq), from the National Institute of Science and Technology of Materials in Nanotechnology (INCTMN).