Surface science has been and will likely continue to be key to developing advanced technologies. In recent years, electronic structure simulations using density functional theory (DFT) have greatly enhanced insights into the chemical properties of solid surfaces. Despite these successes, most modern DFT-based surface science uses an approach that relies heavily on human intuition to perform and tune individual calculations of individual surfaces and adsorbates. This reliance stems partially from the complexity of the electronic structure calculations themselves, since ideal parameters specific to slabs and surfaces may differ from those used in bulk structure and property determination. However, recent efforts to perform bulk calculations in a high-throughput manner have demonstrated that many of the intuitive aspects of determining solid properties like thermodynamic stability, elastic properties, and surface energy using DFT can be automated. In this work, we present a high-throughput workflow for performing DFT calculations of slabs and adsorbed species. In particular, we present algorithms and tools for the automation of adsorption geometry determination from structural properties of slabs and their associated bulk structures. We present a standard workflow using the Materials Project software stack that may be used to generate adsorption data from DFT. As an initial example, we present results from a dataset from the CE27 chemisorption energy benchmarks on elemental metals.

High-throughput workflows for determining adsorption energies on solid surfaces

254th National Meeting (2017)

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