Catalyst design driven by fundamental research

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Catalyst design driven by fundamental research
How do we extrapolate from molecular
(picoscale) and nanoscale fundamentals to
operating catalytic systems?   1.  Is this a
worthy/practical goal?   2.  What do we need to
enable it?   3.  Are there alternatives?   4. 
Are there fundamental differences in the way we
answer these questions (and act on them) for
homogeneous vs. heterogeneous catalysis?
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Vision 2020 Catalyst Technology Roadmap (1997)

• Primary Needs
• Enable catalyst design through combined
  experimental and mechanistic understanding, and
  improved computational chemistry.
• 2. Development of techniques for high throughput
  synthesis of catalysts and clever new assays for
  rapid throughput catalyst testing, potential
  combinatorial techniques, and reduction of
  analytical cycle time by parallel operation and
  automation.
• 3. Better in situ techniques for catalyst
  characterization
• 4. Synthesis of catalysts with specific site
  architecture

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• Catalyst design ability to specify and
  synthesize catalysts to achieve desirable
  chemical transformations
• Translate molecular (picoscale) and nanoscale
  fundamentals to catalyst design at this length
  scale
• Catalyst design driven by fundamental research
  is the exception rather than the norm.

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Examples of success in catalyst design driven by
fundamental research

• From understanding known catalysts to inventing
  new ones
• Translating understanding of ceria function in
  3-way exhaust catalysts into new water-gas-shift
  catalysts
• New supported oxide monolayer catalysts for
  alcohol oxidation
• Selective catalytic oxidation of benzene to
  phenol using nitrous oxide

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Examples of success in catalyst design driven by
fundamental research

• Ligand design in homogeneous catalysis
• Single Site olefin polymerization catalysts
• Enzyme analogs synthetic di-iron complexes that
  mimic hydrogenases

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Examples of success in catalyst design driven by
fundamental research

• Catalyst design from first principles Theory
  and Experiment
• Gold-Nickel steam reforming catalyst
• Bimetallic ammonia synthesis catalyst
• Oxide catalysts for selective ketene synthesis

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Central Themes and ConceptsKey characteristics
of successes

• Recognition of reactivity patterns
• Close interaction of theory and experiment
• Synthesis and testing of designs
• Multidisciplinary approaches/ multidisciplinary
  collaborations

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Critical needs

• Better understanding of molecular level
  mechanisms
• Better access to synthetic capabilities
• Better ways of creating models of working
  catalysts
• Better understanding of attributes that make for
  successful scale-up
• (Better communication/collaboration)
• Fundamental studies of the thermodynamics of
  bonds
• Catalysis Informatics
• Materials structure of complex systems from atom
  connectivity to physical, chemical and electronic
  properties
• New ligand platforms
• New supports
• New reaction environments
• (Dynamics of elementary processes)

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Goals, Challenges and Opportunities

• Vision 2020 technology targets remain relevant
• Selective oxidation
• Alkane activation
• Byproduct and waste minimization
• Stereoselective synthesis
• Functional olefin polymerization
• Alkylation
• Living polymerization
• Alterative feedstocks and renewables
• Additions to this list
• Photocatalytic water splitting
• Low cost oxidants
• NO decomposition
• Methane conversion to useful products
• Clean transportation fuels
• Fuel cells
• Replacement of Pt-group metals
• New materials that embody nanoscale control of
  structure and chemical function

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Frontiers in Chemical Engineering (1988)
With sufficient development of theoretical
methods, it should be possible to predict the
desired catalyst composition and structure to
catalyze specific reactions prior to formulation
and testing of new catalysts.
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Opportunities in Chemistry (1985)
We propose an initiative to apply the techniques
of chemistry to obtain a molecular-level and
coherent understanding of catalysis that
encompasses heterogeneous, homogeneous, photo-,
electro-, and artificial enzyme catalysis.