During the last decade, two-dimensional (2D) nanomaterials have received a great deal of attention owing to their high surface area to volume ratio and a diverse, tunable range of electronic structure and optical properties which originates from their internal electronic structure.<br/>The growing need for faster, smaller, high-performance devices necessitates the discovery of next generation 2D materials with novel properties. Addressing this problem, we are developing models to discover new classes of 2D materials derived from 3D materials using a density functional theory (DFT) plus thermodynamics framework. In our model, we are also pursuing the goal to design an ecofriendly synthesis approach, using water to fabricate new 2D materials. This requires a careful selection of materials families to do this, which need to include water soluble cations and a 2D bonding network. Here we discuss our efforts in modeling known <i>ABC</i> compounds, their surface exchange reactions, and develop routes to exfoliate them in water. Our analyses of surface transformation thermodynamics are correlated to changes at the atomistic level and then related to changes in the electronic structure, stability, and surface adsorption reactivities.

Surface reactivity of 2D nanomaterials in water using a DFT + thermodynamics framework

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.