A high-throughput framework for determining adsorption energies on solid surfaces

Abstract

Surface chemistry: an automatic sense of attraction An automated procedure for determining the energy required for a molecule to adhere to a surface is developed by researchers in the United States. Joseph Montoya from the Lawrence Berkeley National Laboratory and Kristin Persson from the University of California, Berkeley, introduce an algorithm for finding the adsorption sites on an arbitrary surface. Knowing the amount of energy required for molecular adsorption is crucial for identifying the best materials for use in electronics and catalysis. Density functional theory can predict adsorption energies but usually requires human intuition to tune the calculations. With so many combinations of surface and adsorbate, an automated method is required. Montoya and Persson use open-source computational tools from the Materials Project to present a workflow for performing high-throughput density functional theory calculations for arbitrary slabs and adsorbed species.