Basic Research Needs

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Basic Research Needs In Catalysis for
Energy Basic Energy Sciences Advisory
Committee Meeting Raul Miranda PM, Catalysis
Science Program, BES
Basic Energy Sciences Serving the Present,
Shaping the Future
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John Miller, Team Leader, Molec. Proc. And
Geosciences Ack. Pat Dobson and Nick Woodward,
Geosciences Ack. Diane Marceau, Pgm. Analyst,
CSGB Ack. Arvind Kini, Biom. Mat., DMSE
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RH O2 2H 2e-
ROH H2O
NADH coenz.
P450
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A representation of P450 with bound camphor. The
enlarged active site region shows the camphor
substrate, heme moiety and cysteine residue which
forms the distal heme ligand. In the
representation of the full enzyme the protein
backbone is shown in green, the heme moiety in
blue and the substrate is colored according to
atomic species. Oxygen atoms are shown in red,
carbon in grey, nitrogen in light blue, sulfur in
yellow and iron in dark blue.
NAD
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C4H4S 2H2 H2S C4H6
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A
Catalytic cycle
?
B
Catalytic platform
?
Theory and Computation
Chemical Kinetics
Synthesis
Instrumentation
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Catalysis A Cross-Cutting Discipline
Basic Research Needs to Assure a Secure Energy
Future, February 2003 world energy needs will
double by 2050 clean, CO2-neutral processes
needed catalysis is 1 of 10 multidisciplinary
areas. Basic Research Needs for the Hydrogen
Economy, May 2003 catalysis is 1 of 6
crosscutting research directions that are vital
for enabling breakthroughs in reliable and
cost-effective production, storage and use of
hydrogen. Basic Research Needs for Solar Energy
Utilization, April 2005 catalysts to convert
solar energy into chemical fuels is 1 of 5
crosscutting areas.
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A Comprehensive Decades-to-Century Energy
Security Plan
Research for a Secure Energy Future Supply,
Distribution, Consumption, and Carbon Management
Decision Science and Complex Systems Science
Carbon Energy Sources
No-net-carbon Energy Sources
Carbon Management
Energy Consumption
Distribution/Storage
Energy Conservation, Energy Efficiency, and
Environmental Stewardship
Nuclear Fission
Coal
CO2 Sequestration
Buildings
Electric Grid
Nuclear Fusion
Petroleum
Geologic
Electric Storage
Transportation
Terrestrial
Natural Gas
Hydrogen
Oceanic
Industry
Carbon Recycle
Solar
Alternate Fuels
Oil shale, tar sands, hydrates,
Global Climate Change Science
Areas potentially impacted by Catalysis Innovation
BASIC ENERGY SCIENCESServing the Present,
Shaping the Future
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Whats new for the foreseeable future?
The nature of A
Catalytic cycle
?
B
Catalytic platform
?
Theory and Computation
Chemical Kinetics
Synthesis
Instrumentation
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Energy Security In Transition to the Future

• Trends
• Fossil toward Renewable Sources
• Regional toward Worldwide Demand
• Local toward Global Environmental Concerns

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Association for the Study of Peak Oil and Gas
(ASPO-5 conference, 2006)
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(No Transcript)
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Complexity in the makeup of the feedstock
Example
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Commensurate complexity in the catalytic routes
G. Huber, A. Corma, et al., Chem. Rev. 2006,
106, 4044
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Basic Research Needs in Catalysis for
EnergyWorkshop August 6-9, 2007

• Co-Chairs Alexis T. Bell (UC Berkeley)
• Bruce C. Gates (UC Davis)
• Douglas Ray (PNNL)

Charge to the Workshop Identify the basic
research needs and opportunities in catalytic
chemistry and materials that underpin energy
conversion or utilization, with a focus on new,
emerging and scientifically challenging areas
that have the potential to significantly impact
science and technology. The workshop ought to
uncover the principal technological barriers and
the underlying scientific limitations associated
with efficient processing of energy resources.
Highlighted areas must include the major
developments in chemistry, biochemistry,
materials and associated disciplines for energy
processing and will point to future directions to
overcome the long-term grand challenges in
catalysis. A report should be published by
November 2007.
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Basic Research Needs in Catalysis for Energy
Panels
1. Grand Challenges in Catalysis as a
Multidisciplinary Science and Technology
Interfaces of established disciplines, such as
chemistry, materials science, physics, biology,
engineering.
2. Advanced Catalysts for the Conversion of
Fossil Energy Feedstocks
Fundamental advances that may emerge in response
to changing sources and environmental impact.
3. Advanced Catalysts for the Conversion of
Biologically Derived Feedstocks
Novel advances in catalytic processing of biomass
focusing on breakthroughs concepts in biomimetic
and non-enzymatic catalysis.
4. Advanced Catalysts for the Non-Thermal
Conversion of Water and Carbon Dioxide (and
other Similarly Refractory Molecules)
Electrocatalysis, photocatalysis, and other
non-thermal catalytic approaches to storing and
extracting energy from chemical bonds.
Crosscutting Themes Theory-Modeling-Simulation
Materials Synthesis Advanced Instrumental
Methods and New Techniques
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Panel Leaders
Factual Document Authors Jeffrey Siirola
(Eastman Chem.), Yong Wang (PNNL), Chris
Marshall (ANL) and Phil Ross (LBNL)
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Panel 1 Grand Challenges in Catalysis as a
Multidisciplinary Science and Technology Panel
Leads Mark Barteau (U. Delaware) and Dan Nocera
(MIT) Identify the most innovative recent
advances in catalysis science and the persistent
challenges for the future. Focus on identifying
the potential breakthroughs that may emerge at
the interfaces of established sciences, such as
chemistry, materials science, physics, and
biology. Identify opportunities for creating
applications of engineering science to enable the
processing of energy carriers in an energy
efficient manner through the use of novel
separating agents (e.g., ionic liquids and
ceramic membranes) and technologies. Panel 2
Advanced Catalysts for the Conversion of Fossil
Energy Feedstocks Panel Leads Johannes Lercher
(Tech. Univ. of Munich) and Marvin Johnson
(retired, Philips Petroleum) Identify the
scientific requirements underpinning the
development of innovative catalytic processes for
fossil energy applications. Focus on the
fundamental chemistry advances that may emerge in
response to the need to efficiently convert
fossil hydrocarbons into energy, energy carriers,
or materials during the next 25 years. Project
such requirements even farther into the future,
to an era of depleting fossil resources. Identify
strategies for producing liquid and gaseous
energy carriers from low-hydrogen content
feedstocks while minimizing the production of
carbon dioxide.
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Panel 3 Advanced Catalysts for Conversion of
Biologically Derived Feedstocks Panel Leads
Harvey Blanch (U. California-Berkeley) and George
Huber (U. Massachusetts) Identify the novel
advances most recently attained in the catalytic
processing of biomass into energy, energy
carriers, or materials. Focus on the fundamental
breakthroughs that are needed in the area of
bioinspired catalysis in the next ten years.
Determine opportunities for single-pot processing
of complex mixtures. Identify what catalytic
technologies will be needed in the future, when
crops will be specially bred for energy
production. Panel 4 Advanced Catalysts for the
Photo- and Electro-Driven Conversion of Water and
Carbon Dioxide Panel Leads Michael Henderson
(Pacific Northwest National Lab) and Peter Stair
(Northwestern U.) Determine the scientific needs
to better understand and utilize catalyst for the
efficient photochemical and electrochemical
conversion of water and carbon dioxide into
storable and transportable energy carriers. Focus
on the fundamental breakthroughs needed to
achieve high energy efficiency and the
application of abundant catalytic materials.
Project the requirements into the future when
solar radiation may become the primary source
energy for the production of energy carriers.
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Crosscutting Themes Theory-Modeling-Simulation,
Materials, Advanced Instrumental
Methods Identify the new understanding of
catalysis derived from the use or development of
new materials and new theoretical and advanced
instrumental methods. Identify the synergistic
interactions among the classical disciplines of
homogeneous, heterogeneous and enzymatic
catalysis, and identify pathways leading to an
increasing integration among those disciplines.
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OPENING PLENARY, Monday Aug 6, 830 AM
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Basic Research Needs in Catalysis for Energy Key
Dates
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Basic Research Needs in Catalysis for Energy
Workshop Date August 6-9, 2007 Location
Bethesda North Marriott Hotel
BESAC members are welcome to attend.