We present a new open repository for chemical reactions on catalytic surfaces, available at https://www.catalysis-hub.org. The featured Surface Reactions database contains more than 100,000 chemical adsorption and reaction energies obtained from electronic structure calculations, and is continuously being updated with new datasets. In addition to providing quantum-mechanical results for a broad range of reactions and surfaces from different publications, the database features a systematic, large-scale study of chemical adsorption and hydrogenation on bimetallic alloy surfaces.<br/><br/>The database contains reaction specific info, such as the surface composition and reaction energy for each reaction, together with the atomic surface geometries used in the calculations. In addition, reproducibility of the results is ensured by storing calculational parameters and output. Data can be accessed from the web-interface as well as from the CatHub python application programing interface (API), providing direct access from a local workstation. This enables researchers to efficiently use the data as a basis for further calculations, and to generate surrogate models for accelerating the discovery of catalytic materials for sustainable energy applications.

Catalysis-hub.org: An open electronic structure database for surface reactions and catalytic materials

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.