related study about catalyst

1. 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?

2. Vision 2020 Catalyst Technology Roadmap (1997)
Primary Needs:
1. 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

3. 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.”

4. 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

5. 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

6. 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

7. Central Themes and Concepts:
Key characteristics of successes
• Recognition of reactivity patterns
• Close interaction of theory and experiment
• Synthesis and testing of designs
• Multidisciplinary approaches/ multidisciplinary
collaborations

8. 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)

9. 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
Catalysis from first principles offers a fresh
approach to these challenges

10. 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.”

11. 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.”