Essentially all sustainable energy systems rely on the energy influx (direct or indirect) from the sun. This includes photons, wind, tides, and more. All these modes are intermittent, and the best way to bridge irregularities is to store energy by transforming it into a chemical form: fuels such as methane, methanol, ethanol or other (oxygenated) hydrocarbons. Chemical fuels have high volumetric and gravimetric energy density, and, very importantly, a well-established infrastructure. A sustainable chemical industry would also be based on sustainable fuels. The key technology for creating such fuels is catalysis; however, efficient catalysts for the relevant processes still need to be developed. (Other options of energy storage and transport, such as batteries and phase-change materials, are being discussed in other workshops of the long program.)
This is a significant challenge, and novel ideas are needed. A key bottleneck that has impeded progress is the wide range of length scales present in catalyst morphology and time scales in the transport phenomena. Serious progress in the development of new materials requires predicative modeling which surmounts the particle-continuum divide. This requires bringing people from different disciplines together, in particularly colleagues from theoretical chemistry, soft and hard condensed-matter physics, chemical engineering, applied mathematics and statistics, and computer science, as well as industrial experts from fluid dynamics and molecular and rate-equation modeling. What they should have in common is knowledge in coarse graining and dealing with high-dimensional energy landscapes. Validation of the underlying energetics is as important as verification of the simulation tools.
This workshop seeks to enhance the quality of research on chemical energy conversion and open new directions. This includes identifying and developing broad qualitative and semi-quantitative concepts that will speed up catalyst design, using computations to accelerate the discovery of new and better catalysts, exploring new classes of catalysts, identifying the flaws of the existing methodologies, and defining strategies for doing useful work in catalysis in spite of these imperfections. The workshop will survey emerging computational methods to decide which have promise for application to catalysis problems, and identify the most promising new areas in catalysis and using computations to help their progress. It will also seek to develop ways of increasing the contacts between people who do “computational catalysis”, colleagues who develop new simulation concepts and tools, and people who develop and test new catalysts in academia or in industry. In addition, besides electronic structure theory, real catalysts may be limited by heat and mass transport, which require more attention than previously appreciated.
With respect to applications and specific reactions we may, for example, consider water splitting, carbon dioxide reduction to hydrocarbons (fuels, as e.g. methane, methanol, ethanol, etc.), and biomass transformation reactions.
We invite colleagues from material science, physics, chemistry, chemical engineering, applied mathematics and statistics, and computer science. Indeed, to bring these communities together is key to the success of the workshop topic as it is for any novel materials discovery project.