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[资源] 【资源】Opportunities for Catalysis in the 21st Century

Opportunities for Catalysis in the 21st Century

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 .................................................................................... 25

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