Computational assessment of the potential of cross-catalytic coprecipitating systems for the bottom-up design of nanocomposites

Abstract

The production of nanocomposites is often economically and environmentally costly. Silica-witherite biomorphs, known for producing a wealth of life-like shapes, are nanocomposites entirely formed through self-organization processes. Behind these precipitates are two precipitation reactions that catalyze each other. Using a simple computational approach, we show here that this type of chemical system – defined here as Cross-Catalytic Coprecipitating Systems (CCCSs) – is of great interest to material design. Provided that cross-catalytic effects are sufficient to overcome the precipitation thresholds for each phase, all CCCSs can be expected to self-organize into nanocomposite materials through a one-pot, one-step synthesis protocol. Symmetry-breaking events generating various complex, ordered textures are predicted in CCCSs involving crystalline phases. While high levels of stochasticity lead to a loss of ordering, coprecipitation is found to be robust to diffusion or advection in the solution. This model shows that a couple of chemical reactions can generate a range of complex textures – with possibly distinct physical/chemical properties. Cross-catalytic coprecipitating systems consequently represent a promising avenue for producing nanocomposites with complex textures at reduced economic and environmental costs.