.. _catapp1: CatApp database =============== CatApp data: Calculated reaction and activation energies for elementary coupling reactions occurring on metal surfaces .. container:: article Dr. Jens S. Hummelshøj, Dr. Frank Abild-Pedersen, Dr. Felix Studt, Dr. Thomas Bligaard and Prof. Jens K. Nørskov `CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis`__ Angewandte Chemie International Edition, Volume 51, Issue 1, pages 272–274, January 2, 2012 __ http://dx.doi.org/10.1002/anie.201107947 .. contents:: The data -------- * The original :download:`catappdata.csv` file from the `CatApp `_ web-page * Download database: :download:`catapp.db` * `Browse data `_ The csv-file has been converted to an ASE db-file using this script: .. literalinclude:: csv2db.py Key-value pairs --------------- .. csv-table:: :file: keytable.csv :header-rows: 1 :widths: 3 10 1 Methane example --------------- Here we look at the correlation between the activation and reaction energy for this reaction: .. math:: \text{H}* + \text{CH}_3* \rightarrow \text{CH}_4 .. literalinclude:: ch4.py .. image:: ch4.svg