This work was sponsored by the US Department of Energy—Basic Energy Sciences.
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis†
Article first published online: 12 DEC 2011
Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Angewandte Chemie International Edition
Volume 51, Issue 1, pages 272–274, January 2, 2012
How to Cite
Hummelshøj, J. S., Abild-Pedersen, F., Studt, F., Bligaard, T. and Nørskov, J. K. (2012), CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis. Angew. Chem. Int. Ed., 51: 272–274. doi: 10.1002/anie.201107947
- Issue published online: 29 DEC 2011
- Article first published online: 12 DEC 2011
- Manuscript Received: 11 NOV 2011
- US Department of Energy—Basic Energy Sciences
- heterogeneous catalysis;
- surface chemistry;
- web applications
A rich source: Calculated reaction and activation energies for elementary coupling reactions occurring on metal surfaces can be found by using a web application. This tool provides access to data for reactions of molecules with up to three C, N, or O atoms on a number of different transition-metal surfaces. The underlying dataset is generated from a consistent set of DFT calculations and extrapolations based on linear scaling relations.