Mechanistic insights into silver-gold nanoalloy formation by two-dimensional population balance modeling

The large-scale synthesis of nanoparticles (NPs) with defined properties requires detailed understanding of the underlying formation mechanisms and kinetics. The formation mechanisms of bimetallic NPs are still not sufficiently understood due to the complex reaction chemistry, which makes the control of the supersaturation as the thermodynamic driving force challenging. Particle size, chemical composition, and the distribution of the elements within the particles change dynamically during particle formation. In this work, we propose a mechanism for the formation of bimetallic silver-gold alloy NPs via a green liquid-phase co-reduction synthesis and develop a two-dimensional population balance model to quantitatively describe the evolution of particle size distribution, composition, and optical properties. We shed light on the complex multi-stage formation mechanism of a highly relevant bimetallic NP system, lay the foundation for tailoring the process conditions to achieve targeted optical particle properties and unravel predictive property-process relationships.