High-throughput calculations of catalytic properties of bimetallic alloy surfaces
| Autor: | Osman Mamun, Thomas Bligaard, Kirsten T. Winther, Jacob R. Boes |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Statistics and Probability
Data Descriptor Computational chemistry Materials science 010504 meteorology & atmospheric sciences Library and Information Sciences Heterogeneous catalysis 01 natural sciences Catalysis Education 03 medical and health sciences Adsorption Transition metal lcsh:Science Bimetallic strip 030304 developmental biology 0105 earth and related environmental sciences 0303 health sciences Cheminformatics Chemical space Computer Science Applications Chemical engineering Chemisorption lcsh:Q Statistics Probability and Uncertainty Materials for energy and catalysis Information Systems |
| Zdroj: | Scientific Data, Vol 6, Iss 1, Pp 1-9 (2019) Scientific Data |
| ISSN: | 2052-4463 |
| Popis: | 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. Design Type(s)chemical reaction data analysis objective • modeling and simulation objectiveMeasurement Type(s)Chemical PropertiesTechnology Type(s)digital curationFactor Type(s)purity • ratio • MaterialSample Characteristic(s) Machine-accessible metadata file describing the reported data (ISA-Tab format) |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|