Abstract: Under electron irradiation, transition metal molybdates can form transition metal nanostructures, enabling chemical reactions and physical processes. Understanding the driving force of this transformation is crucial for various applications. Herein, we investigate the structural and electronic changes induced by electron irradiation in β-Ag2MoO4 using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations in four and six terminations of low Miller index (011) and (111) surfaces, respectively. Our findings reveal the initial stages of Ag nanoparticle formation in β-Ag2MoO4 surfaces. A detailed analysis of the surface geometry and electronic structure demonstrates that this process is more energetically favorable in the (011) surface than in the (111) surface. These results provide valuable insights into the effects of electron irradiation on complex inorganic semiconductors, advancing the understanding of metal nanoparticle formation mechanisms.
Author(s): Andre Rodrigues-Pinheiro, Elson Longo, Juan Andres, Miguel A San-Miguel
First published: 21/02/2025
DOI: https://doi.org/10.1021/acs.jpcc.4c08139
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).
