Catalyst design driven by fundamental research
This presentation is the property of its rightful owner.
Sponsored Links
1 / 11

Catalyst design driven by fundamental research How do we extrapolate from molecular (picoscale) and nanoscale fundamentals to operating catalytic systems? PowerPoint PPT Presentation


  • 40 Views
  • Uploaded on
  • Presentation posted in: General

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?

Download Presentation

Catalyst design driven by fundamental research How do we extrapolate from molecular (picoscale) and nanoscale fundamentals to operating catalytic systems?

An Image/Link below is provided (as is) to download presentation

Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author.While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server.


- - - - - - - - - - - - - - - - - - - - - - - - - - E N D - - - - - - - - - - - - - - - - - - - - - - - - - -

Presentation Transcript


Catalyst design driven by fundamental research how do we extrapolate from molecular picoscale and nanoscale fundament

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?


Catalyst design driven by fundamental research how do we extrapolate from molecular picoscale and nanoscale fundament

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


Catalyst design driven by fundamental research how do we extrapolate from molecular picoscale and nanoscale fundament

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.”


Examples of success in catalyst design driven by fundamental research

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


Catalyst design driven by fundamental research how do we extrapolate from molecular picoscale and nanoscale fundament

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


Catalyst design driven by fundamental research how do we extrapolate from molecular picoscale and nanoscale fundament

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


Central themes and concepts key characteristics of successes

CentralThemes 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


Critical needs

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)


Goals challenges and opportunities

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


Catalyst design driven by fundamental research how do we extrapolate from molecular picoscale and nanoscale fundament

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.”


Catalyst design driven by fundamental research how do we extrapolate from molecular picoscale and nanoscale fundament

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.”


  • Login