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?
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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 = 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.”
From understanding known catalysts to inventing new ones:
Vision 2020 technology targets remain relevant
Byproduct and waste minimization
Functional olefin polymerization
Alterative feedstocks and renewables
Additions to this list
Photocatalytic water splitting
Low cost oxidants
Methane conversion to useful products
Clean transportation fuels
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
“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.”
Opportunities in Chemistry (1985) research
“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.”