Abstract
A comprehensive database of chemical properties on a vast set of transition metal surfaces has the potential to accelerate the discovery of novel catalytic materials for energy and industrial applications. In this data descriptor, we present such an extensive study of chemisorption properties of important adsorbates - e.g., C, O, N, H, S, CHx, OH, NH, and SH - on 2,035 bimetallic alloy surfaces in 5 different stoichiometric ratios, i.e., 0%, 25%, 50%, 75%, and 100%. To our knowledge, it is the first systematic study to compile the adsorption properties of such a well-defined, large chemical space of catalytic interest. We propose that a collection of catalytic properties of this magnitude can assist with the development of machine learning enabled surrogate models in theoretical catalysis research to design robust catalysts with high activity for challenging chemical transformations. This database is made publicly available through the platform www.Catalysis-hub.org for easy retrieval of the data for further scientific analysis.
Highlights
Background & SummaryElectronic structure calculations from Density functional theory (DFT)[1,2] is a well established approach for predicting a large range of material properties[3]
It is instructive to investigate metal alloys, which span a vast set of materials, with the potential to mimic the catalytic properties of the highly active pure metals
A link to the script used to plot Fig. 2 by fetching the data directly with the Catalysis-Hub Python API is provided in the Methods section
Summary
Electronic structure calculations from Density functional theory (DFT)[1,2] is a well established approach for predicting a large range of material properties[3]. Chemical reactions of interest for sustainable energy applications, including the conversion of CO2 and syngas to carbon-based fuels[7,8], fuel-cell operation[9,10], and electrochemical water splitting[11], noble metals such as Pt, Ru, Ag, Ir and Cu are the most active materials. A key challenge for large-scale sustainable energy technologies is to identify catalytic materials that are of high abundance and low cost. In this search, it is instructive to investigate metal alloys, which span a vast set of materials, with the potential to mimic the catalytic properties of the highly active pure metals. We present a large-scale DFT study of chemical adsorption and hydrogenation on 1,998 bimetallic alloy and 37 pure metal surfaces. The unique sites for each of the surface structures are shown in Fig. 1 where the number of sites are 4, 9, and 10 for the A1, L12, and L10 surfaces respectively
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