"Computational Approaches for Material Design and Discovery"
As two-dimensional material become more prolific it is increasingly clear the way in which their properties strongly depend on composition, defects, and surface structure. Computational methods at the level of first-principles density functional theory calculations and atomic-scale simulations can quantify these dependencies in a way that is highly complementary to experimental data. Here, computational methods are used to investigate the structure-property dependence of two-dimensional MXenes and carbon-doped metal dichalcogenides. The computational predictions are compared to experimental data to advance design of two-dimensional materials. This presentation will additionally address the optimization of porous materials for acid gas adsorption using state-of-the-art reactive potentials and classical atomistic simulations.
