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

Abstract

In this work, we present a high-throughput workflow for calculation of adsorption energies on solid surfaces using density functional theory. Using open-source computational tools from the Materials Project infrastructure, we automate the procedure of constructing symmetrically distinct adsorbate configurations for arbitrary slabs. These algorithms are further used to construct and run workflows in a standard, automated way such that user intervention in the simulation procedure is minimal. To validate our approach, we compare results from our workflow to previous experimental and theoretical benchmarks from the CE27 database of chemisorption energies on solid surfaces. These benchmarks also illustrate how the task of performing and managing over 200 individual density functional theory calculations may be reduced to a single submission procedure and subsequent analysis. By enabling more efficient high-throughput computations of adsorption energies, these tools will accelerate theory-guided discovery of advanced materials for applications in catalysis and surface science.