462448 Automating Workflows for Surface Science and Catalysis
In this work, we present recent progress in the development of a high-throughput workflow to yield adsorption energies of low-index facets of a given material. Using the Materials Project infrastructure and approach, we demonstrate that simple analytical tools for the generation of surfaces and placement of adsorbates can enable more efficient automation of DFT calculations. In addition, our workflow automates collection of results from electronic structure simulations and performs a preliminary analysis in order to construct a database of properties that can be compared to experiment and filtered to identify promising candidate materials for further study. Perhaps most importantly, our workflow is designed to process materials and adsorbates in such a way as to minimize the necessity for user intervention, even for complex materials, and thus enable a more simple approach to comprehensive analysis. Lastly, we demonstrate how data collected using our workflow can be leveraged into insights into applications in nanoparticle synthesis and shape prediction.
See more of this Group/Topical: Computational Molecular Science and Engineering Forum