CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis | Zendy

Hummelshøj Jens S. | Zendy; AbildPedersen Frank | Zendy; Studt Felix | Zendy; Bligaard Thomas | Zendy; Nørskov Jens K. | Zendy

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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.

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