We introduce a web application for looking up calculated reaction and activation energies for elementary coupling reactions occurring on metal surfaces. It provides access to reaction and activation energies for all reactions involving C-C, C-H, C-O, O-O, O-H, N-N, C-N, O-N, N-H splitting/formation for molecules with up to three C, N, or O atoms on a number of different facets and steps of 15 transition metals. The underlying dataset is generated from a consistent set of density functional theory calculations and extrapolations based on linear scaling relations. The application is the first example of a publicly accessible web interface to the Quantum Materials Informatics Project.

CatApp: A web application for surface chemistry and heterogeneous catalysis

243rd National Meeting (2012)

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