CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis†

Angewandte Chemie, Volume 124, Issue 1, pages 278–280, January 2, 2012
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis^†
Dr. Jens S. Hummelshøj¹,
Dr. Frank Abild-Pedersen¹,
Dr. Felix Studt¹,
Dr. Thomas Bligaard¹,
Prof. Jens K. Nørskov^1,2,*
norskov@stanford.edu
¹  SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (USA)
²  Department of Chemical Engineering, Stanford University, Stanford, CA 94305 (USA)
Abstract
Solid 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 in order to lower energy consumption and waste production.
In addition, the development of sustainable energy solutions is a tremendous challenge to catalysis science and engineering. The ability to store solar energy as a fuel calls for new catalysts, as does the development of a sustainable chemical industry that is 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 the activation energies of elementary surface reactions. Authors 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.
Free Full Text Source: http://onlinelibrary.wiley.com/doi/10.1002/ange.201107947/full