Contents Executive Summary........................................................................................... v A Grand Challenge....................................................................................................... v The Present Opportunity .............................................................................................. v The Importance of Catalysis Science to DOE.............................................................. vi A Recommendation for Increased Federal Investment in Catalysis Research............. vi I. Introduction................................................................................................ 1 A. Background, Structure, and Organization of the Workshop .................................. 1 B. Recent Advances in Experimental and Theoretical Methods ................................ 1 C. The Grand Challenge ............................................................................................. 2 D. Enabling Approaches for Progress in Catalysis ..................................................... 3 E. Consensus Observations and Recommendations ................................................... 3 F. Opportunities for an Expanded Role for the Department of Energy...................... 4 G. Summary of Specific Challenges and Opportunities ............................................. 4 II. Opportunities for Scientific Advances ...................................................... 5 A. Catalysis and Nanoscience..................................................................................... 6 Nanostructured Catalysts: Catalysis by Gold Nanostructures ............................. 7 B. Molecular Catalysis on Surfaces: Merging Homogeneous and Heterogeneous Catalysis ................................................................................. 9 C. Biocatalysis ............................................................................................................ 11 Industrial Biocatalysts: Some Examples ............................................................. 11 1. New Enzymes for Biocatalysis ........................................................................ 12 2. Biocatalyst Optimization through Evolution .................................................. 12 Artificial Enzymes ............................................................................................... 13 3. Integration of Biological and Chemical Catalysis ........................................... 13 D. Tools for Advancing Catalysis Science in the 21st Century................................... 14 1. Synthesis and Characterization ........................................................................ 14 New Catalysts for Improved Polyolefins.............................................................. 17 2. Theory and Modeling ...................................................................................... 20 Computational Chemistry ................................................................................... 21 3. Dynamics and Kinetics ....................................................................................
