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CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis
Author(s) -
Hummelshøj Jens S.,
AbildPedersen Frank,
Studt Felix,
Bligaard Thomas,
Nørskov Jens K.
Publication year - 2012
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201107947
Subject(s) - scaling , set (abstract data type) , chemistry , transition metal , coupling (piping) , catalysis , computational chemistry , molecule , chemical physics , surface (topology) , computer science , materials science , mathematics , geometry , organic chemistry , metallurgy , programming language
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.