A big reason for publishing scientific
results is to inform others who can then use your data and conclusions to make
additional discoveries, technologies or products. But what good are findings if
they are, well, hard to find—buried in tables in the pages of technical
Five scientists from the SUNCAT Center
for Interface Science and Catalysis, at SLAC National Accelerator Laboratory
and Stanford University’s Department of Chemical
Engineering, have a solution for those who design new chemical catalysts: They
made an app.
Their creation, called CatApp, displays
reaction and activation energies for reactions occurring on catalytic metal surfaces.
These factors are important in predicting how fast and completely a catalyzed
reaction will proceed.
Catalysts are substances that promote
chemical reactions without being altered or consumed themselves. They are
essential for making many products, such as gasoline and other liquid fuels.
Making catalysts is a big business at the
heart of a huge business. SRI Consulting reported in September 2010 that
companies worldwide spend about $13 billion per year on catalysts used to
produce some $500 to $600 billion worth of chemicals and refined
Companies are always looking for new
catalysts that are more selective and efficient, require less energy and
produce fewer waste products. The quest at the heart of SUNCAT—finding ways to
use solar energy to make new fuels and chemicals from biomass and other
non-fossil sources—also requires novel catalysts.
“CatApp is accessible to any phone, tablet,
or computer with Internet access,” said theoretical-physicist-turned-programmer
Jens S. Hummelshøj, who spearheaded its development. “Moreover, the entire app
and database is a compact 150-kB download, so users can also run the app
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.
The development team—Hummelshøj, Frank
Abild-Pedersen, Felix Studt, Thomas Bligaard, and SUNCAT Director Jens K.
Nørskov—described CatApp in a technical paper published in Angewantde Chemie.
“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.”
“In the near future, we will open the
CatApp database so all researchers can submit their own data upon publication,”
said Hummelshøj, 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
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
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.