.. _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