CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

Abstract

We introduce a web application (CatApp) 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 splittingSolid catalysts form the backbone of the chemical industry and the hydrocarbon-based energy sector. Most catalysts and processes today are highly optimized, but there is still considerable room for improvements in reactivity and selectivity that would lower energy consumption and waste production. In addition there are tremendous challenges to catalysis science and engineering in developing a sustainable energy solutions. The ability to store solar energy as a fuel calls for new catalysts and so does the development of a sustainable chemical industry based on biomass and other non-fossil building blocks.The development of new catalysts could be accelerated significantly if we had access to systematic data for activation energies of elementary surface reactions. Once the key parameters determining the activity or selectivity of a certain process has been established though experiments or calculations, such a database would enable searches for new catalyst leads. Ideally, data would come from detailed, systematic experiments, but it is in general not possible to find such data. Electronic structure calculations provide a powerful alternative. The accuracy is not such that detailed predictions of absolute rates of elementary reaction steps can be made, but for classes of interesting catalysts (transition metals) it is possible to create systematic data with sufficient accuracy to predict trends in reactivity. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] In the present paper, we introduce such a set of calculated reaction energies and activation energies for a large number of elementary surface reactions on a series of metal single crystal surfaces including surfaces with defects such as steps. We will also introduce a simple web application (CatApp) that can be downloaded to access these data.

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

“…[6,7,8,9, 10] Similarly, Curtarolo et al [11] have developed the AFLOW (Automatic Flow) software framework for highthroughput calculation of crystal structure properties of alloys, intermetallics and inorganic compound and applied it to the investigation of the effect of structure on the stability of binary alloys [12] and superconductors, [13] and the search for topological insulators. [14] Yet another example of highthroughput materials design can be found in the CatApp developed by Hummelshoj et al, [15] which provides a web application to access activation energies of elementary surface reactions and is part of a larger database of surface reaction data being developed under the Quantum Materials Informatics Project (http://www.qmip.org). On the molecular front, the Clean Energy Project [16] uses high-throughput computational chemistry to look for the best organic molecules for various applications, including organic semiconductors [17] and polymers for the membranes used in fuel cells for electricity generation.…”

The effect of the exchange-correlation functional on H2 dissociation on Ru(0001)

“…Perhaps the closest one can get to such a database is a recently started database of molecule-surface barrier heights. 8,9 This database, however, is based on DFT calculations using the RPBE 10 functional, and can as such not be used to estimate the error made by the use of DFT in general.…”

Analyzing the Case for Bifunctional Catalysis

“…These parameters have been computed for aw ide range of reactions. [13] On transition metals,t hey are surprisingly universal, showing only small variations for different classes of reactions and over different metal facets. [14,15] Forexample, dehydrogenation steps typically have final-state-like transition states with a values close to 1, whereas A À Aa nd A À B bond-breaking reactions show a values in the range of 0.5-0.9.…”