Electron Irradiation-Induced Structural and Electronic Transformations in β-Ag₂MoO₄: Atomistic Insights into the Formation of Ag Nanoparticles

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.