CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

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 s...

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Veröffentlicht in:Angewandte Chemie International Edition 2012-01, Vol.51 (1), p.272-274
Hauptverfasser: Hummelshøj, Jens S., Abild-Pedersen, Frank, Studt, Felix, Bligaard, Thomas, Nørskov, Jens K.
Format: Artikel
Sprache:eng
Schlagworte:
heterogeneous catalysis
surface chemistry
web applications
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Zusammenfassung: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.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201107947