Free Catalyst App Ready to Download


Physicist Jens Hummelsh?j, pictured with his iPhone, working with fellow researchers at the SUNCAT Center for Interface Science and Catalysis, at Stanford, and has developed an app that displays reaction and activation energies on catalytic metal surfaces, while quickly predicting how fast and completely the catalyzed reaction will proceed.

Click here to download free CatApp. (Read more in press release.)

Easy-to-use interface

The development team - Hummelsh?j, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard and SUNCAT Director Jens K. N?rskov - described CatApp in a technical paper published in the Jan. 2 edition of the Germany-based chemistry journal Angewandte Chemie.

CatApp's database contains calculated reaction energies for 1,054 catalytic reaction

combinations involving reactant molecules having up to three carbon, nitrogen or oxygen atoms on 53 single-crystal surface types of 18 metallic elements. Users first choose a metal surface and reactant.

Then with just one screen tap, CatApp displays a simple diagram showing the corresponding activation energy and reaction-energy difference. The user can also easily explore how favorably the reaction would occur on other metal surfaces. The database includes references to source publications.

"We expect this to be of interest both to academics and to industrial researchers and catalyst developers," said Bligaard, who leads the materials informatics efforts at SUNCAT. "Imagine being able to make a simple, first test of new ideas before going into the laboratory to make new catalysts and characterize them."

Moving toward a more collaborative research model

"In the near future, we will open the CatApp database so all researchers can submit their own data upon publication," said Hummelsh?j, who designed CatApp with future expansion in mind. "We will also add many more catalytic surface types and structures, including oxide, carbide, nitride, sulfide, alloy and nanoparticle surfaces; calculation uncertainties, and higher-temperature reactions. I could add a million reactions."

Further enhancements include adding experimental surface reaction data, creating a desktop version with more functionality and linking to the National Institute of Science and Technology's Chemistry WebBook, which contains a wide variety of chemical properties data.

CatApp is the first published element of the Quantum Materials Informatics Project, a joint initiative between SUNCAT, Argonne National Laboratory, University of Chicago and the Technical University of Denmark to establish a common framework for storing and sharing electronic structure calculations.

QMIP is aligned with the country's future Materials Genome Initiative, which aims to create computational tools for researchers to use in rapidly discovering and developing new materials. One early such effort - The Materials Project collaboration between MIT and Lawrence Berkeley National Laboratory - is concentrating primarily on bulk materials.

"It will be highly desirable to couple these and other databases together, leading to a universal web-based materials data warehouse," said Bligaard.

Can you take advantage of this app?

Photo: Jens Hummelsh?j, SLAC; Photo: Slac sign, Slac via wikicommons; Graphic: Reaction, Suncat website; Graphic: Suncat logo, slac website; Photo: iPhone interface, Wiley online library