Basic Research NeedsBasic Research NeedsIn Catalysis for EnergyIn Catalysis for Energy

Basic Energy Sciences Advisory Committee MeetingBasic Energy Sciences Advisory Committee Meeting

Raul MirandaPM, Catalysis Science Program, BES

Basic Energy SciencesServing the Present, Shaping the Future

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

RH + O2+ 2H++ 2e- ROH + H2O

P450 NADH coenz.

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+

C4H4S + 2H2 H2S + C4H6

                                                       

                          

STM images of Co-Mo-S nanocrystals grown on gold (left) show the regular shapes adopted by the catalyst particles (enlarged view in inset). Comparison of particles with and without cobalt promoter atoms shows the effect of the additive on MoS 2's

morphology. Without cobalt (center), the particles assume a neat triangular shape (in computer model, yellow = S, blue = Mo). Once cobalt (red) enters the crystals (right), the particles become truncated hexagons--triangles with clipped-off vertices.[from Fleming Besenbacher, et al., Journal of Catalysis, 197, 1-5 (2001)]

Synthesis

Theory and Computation

Instrumentation

Chemical Kinetics

?

A

B

? Catalytic platform

Catalytic cycle

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.

Catalysis: A Cross-Cutting DisciplineCatalysis: A Cross-Cutting Discipline

Renewables

Biomass

Geothermal

Wind

Hydropower

Ocean

Carbon Energy Sources

Coal

Petroleum

Natural Gas

Oil shale, tar sands, hydrates,…

Research for a Secure Energy FutureSupply, Distribution, Consumption, and Carbon Management

No-net-carbon Energy Sources

Nuclear Fission

Nuclear Fusion

Carbon Management

CO2 Sequestration

Carbon Recycle

Geologic

Terrestrial

Oceanic

Global Climate Change Science

Energy Consumption

Transportation

Buildings

Industry

Distribution/Storage

Electric Grid

Electric Storage

Energy Conservation, Energy Efficiency, and Environmental Stewardship

Decision Science and Complex Systems Science

Hydrogen

A Comprehensive Decades-to-Century Energy Security Plan A Comprehensive Decades-to-Century Energy Security Plan

Alternate Fuels

BASIC ENERGY SCIENCESBASIC ENERGY SCIENCESServing the Present, Shaping the FutureServing the Present, Shaping the Future

Areas potentially impacted by Catalysis Innovation

Solar

Synthesis

Theory and Computation

Instrumentation

Chemical Kinetics

?

The nature of A

B

? Catalytic platform

Catalytic cycle

What’s new for the foreseeable future?

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

0

10

20

30

40

50

%

World Fuel Mix 2001oil

gas coal

nucl renew

12001000 1400 1600 1800 2000

240

260

280

300

320

340

360

380

Year AD

Atm

osp

heri

c C

O2 (

pp

mv)

Tem

pera

ture

(°C)

- 1.5

- 1.0

- 0.5

0

0.5

1.0

1.5-- CO2

-- Global Mean Temp

0.00

5.00

10.00

15.00

20.00

25.00

1970 1990 2010 2030TW

World Energy Demand

total

industrial

developing

Energy Security – In Transition to the FutureEnergy Security – In Transition to the Future

Association for the Study of Peak Oil and Gas (ASPO-5 conference, 2006)

Complexity in the makeup of the feedstockComplexity in the makeup of the feedstock

Example:

Commensurate complexity in the catalytic routesCommensurate complexity in the catalytic routes

[G. Huber, A. Corma, et al., Chem. Rev. 2006, 106, 4044 ]

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

Basic Research Needs in Catalysis for EnergyBasic Research Needs in Catalysis for EnergyWorkshop: August 6-9, 2007Workshop: August 6-9, 2007

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.

1. Grand Challenges in Catalysis as a Multidisciplinary Science and Technology

Basic Research Needs in Catalysis for Energy Basic Research Needs in Catalysis for Energy PanelsPanels

2. Advanced Catalysts for the Conversion of Fossil Energy Feedstocks

Interfaces of established disciplines, such as chemistry, materials science, physics, biology, engineering.

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

Panel Leaders

Grand Challenges Mark Barteau (U. Del.) Dan Nocera (MIT)

Fossil Sources Marvin Johnson (Ret. Philips Petr.)

Johannes Lercher (TU Munich)

Bio-Derived Sources George Huber (U. Mass.)

Harvey Blanch (UC Berkeley)

CO2, H2O, etc. Michael Henderson (PNNL)

Peter Stair (NWU/ANL)

Factual Document Authors: Jeffrey Siirola (Eastman Chem.), Yong Wang (PNNL), Chris Marshall (ANL) and Phil Ross (LBNL)

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.

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.

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.

OPENING PLENARY, Monday Aug 6, 8:30 AM

8:30 AM - 8:40 AM Introductory remarksPat Dehmer, Director, OBES

8:40 AM - 8:50 AM Introduction to the workshop Chairpersons

8:50 AM - 9:15 AMStrategic Research in Fossil Energy-NETL's Perspectives

Anthony Cugini, Director, Office of R&D, NETL

9:15 AM – 9:40 AMCatalysis Research for Efficient and Renewable Energy

Brian Valentine, Industrial Technologies Pgm., EERE

9:40 AM - 10:25 AM Transforming the Chemical Industry Through Feedstock Diversification

William Banholzer, VP and CTO, Dow Chemical Co.

10:50AM - 11:35 AM Bio-Derived Feedstocks and Other Energy Sources--Technology and Research Challenges

Harvey Blanch, Prof., U. California-Berkeley

11:35 AM - 12:20 PM Catalysis by DesignRutger van Santen, Prof., Eindhoven Univ. Of Technology

Basic Research Needs in Catalysis for Energy Basic Research Needs in Catalysis for Energy Key DatesKey Dates

1-Jan-07Factual document writers: Jeff Siirola, Yong Wang, Chris Marshall, Phil Ross

1-Feb-07 Draft workshop agenda

15-Feb-07 Contact FE, EERE, ASCR, etc.

1-Mar-07 Session and panel leads

15-Mar-07 Plenary speaker and panelist invitations:

98 panelists and 25 observers

6-Aug-07 Conduct workshop

Oct-07 Draft report submit to BES

Nov-07 Release final workshop report

Workshop Date: August 6-9, August 6-9, 20072007

Location: Bethesda North Marriott HotelBethesda North Marriott Hotel

Basic Research Needs in Catalysis for EnergyBasic Research Needs in Catalysis for Energy

BESAC members are welcome to attend.