# Presentation: 184925

## 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***

##  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- 

- RH + O2+ 2H++ 2e-

- ROH + H2O

- P450

**NADH coenz.**

## NAD+

- 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.

## C4H4S + 2H2             H2S + C4H6

## ?

- Synthesis

- Theory and Computation

- Instrumentation

- Chemical Kinetics

**?**

**A**

**B**

**?**

**Catalytic platform**

**Catalytic cycle**

## 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.

**Catalysis: A Cross-Cutting Discipline**

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

**Carbon Energy Sources**

**Coal**

**Petroleum**

**Natural Gas**

**Oil shale, tar sands, hydrates,... **

**Research for a Secure Energy Future**
**Supply, Distribution, Consumption, and Carbon Management**

**No-net-carbon Energy Sources**

**Nuclear Fission**

**Nuclear Fusion**

**Carbon Management**

**CO****2**** 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 ***

** ****Alternate Fuels**

***BASIC ENERGY SCIENCES******Serving the Present, Shaping the Future***

**Areas potentially impacted by Catalysis Innovation**

**Solar**

## The nature of A

- Synthesis

- Theory and Computation

- Instrumentation

- Chemical Kinetics

**?**

**The nature of A**

**B**

**?**

**Catalytic platform**

**Catalytic cycle**

- What’s new for the foreseeable future?

## Energy Security – In Transition to the Future

**Fossil toward Renewable Sources**
**Regional toward Worldwide Demand**
**Local toward Global Environmental Concerns**

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

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

## Slide 12

## Complexity in the makeup of the feedstock

- Example:

## Commensurate complexity in the catalytic routes

***Commensurate 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)

**	****	****Bruce C. Gates****	****(UC Davis)**
**	****	****Douglas Ray****	****(****PN****NL)**

***Basic Research Needs in Catalysis for Energy******Workshop: 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.**

## Basic Research Needs in Catalysis for Energy Panels

***Basic Research Needs in Catalysis for Energy ******Panels***

**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

## Basic Research Needs in Catalysis for Energy Key Dates

| 1-Jan-07 | Factual 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 |

## Basic Research Needs in Catalysis for Energy

***Location:***** ****	****Bethesda North Marriott Hotel**
**	****	**

***Basic Research Needs in Catalysis for Energy***

**BESAC members are welcome to attend.**