Computer-Aided Design of Catalysts for Sustainable Energy Conversion

Saturday, 14 February 2015: 10:00 AM-11:30 AM
Room LL20C (San Jose Convention Center)
Catalysts are essential components in any sustainable system for storing energy as fuel. They are needed to facilitate two key processes: converting light or electricity to fuel and converting fuel to electricity in fuel cells. But for most of these reactions, no catalyst yet exists. For instance, no existing catalyst efficiently converts carbon dioxide directly to hydrocarbons or other fuels using sunlight as the energy source. Such an “artificial photosynthesis” process could store energy in a form compatible with the present energy infrastructure and would also be an ideal starting point for a sustainable chemical industry. The challenge is to discover new catalysts in an area where traditional trial-and-error experimentation has not been able to provide solutions. This session explores the use of modern computational chemistry to accelerate the discovery process. The development of more efficient and accurate methods for calculating surface chemical properties of a material, together with rapidly growing computer power, allows us to determine the properties we need in a catalyst and use that understanding to screen millions of compounds for new leads. This session will describe a number of computational approaches, as well as efforts to develop databases of catalyst properties that everyone can use to guide catalyst design.
Jens Norskov, Stanford University
Thomas Bligaard, SLAC National Accelerator Laboratory
Examples of Computer-Aided Catalyst Design
Nicola Marzari, Swiss Federal Institute of Technology
Materials Design from First-Principles