Understanding surface interactions in aqueous miscible organic solvent treated layered double hydroxides

Layered materials are of interest for use in a wealth of technological applications, many of which require a high surface area for optimal properties and performance. Recently, an industrially scalable method to create high surface area layered double hydroxide (LDH) materials, which may be readily dispersed in non-polar solvents, has been developed. This method involves treatment of LDHs with aqueous miscible organic (AMO) solvents. Here, molecular modeling is exploited to elucidate the AMO solvent-LDH interactions, in order to understand how the dispersion process is facilitated by the AMO treatment. The simulations show how hydrogen-bond networks within the LDH interlayer are disrupted by AMO solvents, leading to delamination