CatApp: A web application for surface chemistry and heterogeneous catalysis

Jens S. Hummelshøj, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard, Jens K. Nørskov*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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.

Original languageEnglish
JournalAngewandte Chemie - International Edition
Volume51
Issue number1
Pages (from-to)272-274
Number of pages3
ISSN1433-7851
DOIs
Publication statusPublished - 2 Jan 2012
Externally publishedYes

Keywords

  • Heterogeneous catalysis
  • Surface chemistry
  • Web applications

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