Richard G.

Lugar Center for Renewable Energy

Andrew Hsu, Center Director

March 20, 2007

Presentation to DIAC
1

Richard G. Lugar Center For Renewable Energy

Signature Centers

Shining centerpiece of the Academic Plan Raise IUPUI's research profile significantly $ 7 million investment

Faculty-initiated research unit distinctly identifiable with IUPUI Interdisciplinary Attract significant external funding Brings academic distinction to the campus

19 IUPUI funded Signature Center Initiatives

Center for Assessing, Understanding and Managing Pain Center for Regenerative Biology and Medicine Center for the Study of Religion and American Culture Center for Water Resources Research Cellular Therapy, Hematopoietic Stem Cell Transplant for Cancer Center for Family Violence Prevention, Education & Research Randall L. Tobias Center for Leadership Excellence

Richard G. Lugar Center for Renewable Energy

Service Learning Research Collaborative PREGMED: Pharmacogenetics and Therapeutics Research Center for Advanced Studies in Hearing, Perception, Language Institute for Research on Social Issues Binational/Cross-Cultural Health Enhancement Center Center for Cancer, Genetics and the Environment Tobacco Cessation and Biobehavioral Center IUPUI Center for Mathematical Biosciences Center for Computational Diagnostics Consortium for Health Policy, Law, Bioethics Center for Excellence in Bio-Computing

Richard G. Lugar Center For Renewable Energy

Richard G. Lugar Center For Renewable Energy

Mission
The Richard G. Lugar Center for Renewable Energy was established to address the societal needs for clean, affordable and renewable energy sources, improve the nations energy security, and reduce global warming. Its primary mission is to promote research excellence in the area of renewable energy through collaborative efforts among faculty in the disciplines of engineering, chemistry, physics, biology, and environmental affairs. It will promote renewable energy applications through teaching, learning, civic engagement, and synergistic partnerships with industry, government labs and local communities.

Richard G. Lugar Center For Renewable Energy

Goals of the Center

1.

Develop an international reputation for excellence in renewable energy research, with an emphasis on renewable hydrogen generation and its applications Develop and sustain a core expertise in fuel cell technology, bio-fuel production and applications, and eventually in all renewable energy areas Develop and sustain research activities through collaborations and partnerships with federal agencies, state government, and industry Pursue application and commercialization of new technologies through industry collaborations

2.

3.

4.

Richard G. Lugar Center For Renewable Energy

Participating Campuses and Schools

IUPUI, IU Bloomington, IU South Bend School of Engineering & Technology (IUPUI) School of Science (IUPUI, IUB, IUSB) School of Public and Environmental Affairs (IUPUI, IUB)
6

School of Medicine (IUPUI)

Richard G. Lugar Center For Renewable Energy

Participating Faculty
Center Director: Dr. Andrew Hsu, Professor of Mechanical Engineering. Expertise: Fuel cells and reformers, renewable hydrogen. Engineering Dr. Alan Jones, Assistant Professor of Mechanical Engineering. Polymer membrane mechanics, fuel cells, Engineering Dr. Rongrong Chen, Research Associate Professor of Mechanical Engineering. Electrochemistry, catalysis, fuel cells, Engineering Dr. Dong Xie, Assistant Professor of Biomedical Engineering, Polymer membrane synthesis and biomimics as applied to fuel cells and reformers for hydrogen generation, Engineering Dr. Kelsey M. Forsythe, Director of Computational Molecular Science Facility; Department of Chemistry and Chemical Biology. Quantum and molecular simulation of fuel cell catalysis, Science Razi Nalim, Associate Professor of Mechanical Engineering. Clean combustion, Engineering Siva Krishnan, Assistant Professor of Mechanical Engineering. Clean combustion, Engineering Hasan Akay, Chancellors Professor of Mechanical Engineering. Computer modeling and multi-scale simulation of fuel cell systems, Engineering Yaobin Chen, Professor of Electrical and Computer Engineering. Power grid coupling, Engineering Frank Schultz, Professor of Chemistry. Electrochemistry; Science Xianzhong Wang, Assistant Professor of Biology. Energy generating plants; Science David McSwane, Professor, School of Public and Environmental Affairs, Indianapolis Ken Richards, Associate Professor, School of Public and Environmental Affairs, Bloomington Mark Goebl, Professor of Biochemistry and Molecular Biology, School of Medicine Jerry D Hinnefeld, Professor and Chair, Physics, IU South Bend

Richard G. Lugar Center For Renewable Energy

Disciplines Involved
Mechanical Engineering Biomedical Engineering Electrical Engineering, Power Grid Coupling Physics Chemistry and Chemical Biology Biochemistry and Molecular Biology, Medicine Polymer Combustion Computer modeling and multi-scale simulation Biology: energy generating plants Public and Environmental Affairs

Richard G. Lugar Center For Renewable Energy

Partners
I-Power, distributed power generation Tawas ICMS, energy storage Earth Solar Technologies, solar-hydrogen Bio-Management, corn ethanol production AltairNano, lithium battery Raytheon, fuel cell research Rolls-Royce Delphi Cummins Purdue Energy Center Crane Naval Surface Warfare Center Army Research Laboratory Argonne National Laboratory NASA Glenn Research Center

Richard G. Lugar Center For Renewable Energy

Areas of Current Research

Renewable energy through fuel cell technology Renewable hydrogen (Solar, Reformers) Environmentally benign usage of renewable fuels Bio-fuel production and applications Advanced battery technologies Policy and societal issues

10

Richard G. Lugar Center For Renewable Energy

Direct Methanol/Ethanol Fuel Cell (DMFC/DEFC)

Renewable Zero emission High efficiency

11

Richard G. Lugar Center For Renewable Energy

Highlights in Fuel Cell Research

Fundamental Research of Catalysts and Membranes

Theoretical Modeling Synthesis Electrochemical Characterizations Electrode and Membrane Fabrication Performance, Durability and Impendence Testing Portable Electronics Commercial and Residential Regenerative Fuel Cell System (RFCS)

Fuel Cell Fabrication and Testing

Applications

12

Richard G. Lugar Center For Renewable Energy

Highlights in Fuel Cell Research

Novel Catalysts Development

Theoretical modeling through Density Function Theory (DFT):

To interpret experimental results of different types of catalysts for:

Cathode (oxygen reduction). Anode (hydrogen, methanol and ethanol oxidation).

To design novel catalysts for oxygen electrode and ethanol electrode.

Chemical synthesis
Monolayer and sub-monolayer depositions of Pt and its alloy onto nanoparticles. Polymeric transition-metal macrocycles for oxygen electrode.

Electrochemical characterizations
Rotating ring-disk electrode (RRDE) to investigate electrocatalytic activities and reaction mechanisms occured in cathode and anode. Electrochemical impedance spectroscopy (EIS) to characterize physical and chemical properties of porous electrodes under dynamic operation conditions.

13

Richard G. Lugar Center For Renewable Energy

Highlights in Fuel Cell Research

Computation method to analyze molecular structures of macrocycles

Used software DMol3 of Material Studio from Accelrys Inc., which is based on Density Function Theory. Employed double numerical polarized (DNP) basis set. Applied the Generalized Gradient Approximation (GGA) for exchange and correlation functional. Set Self-Consistent-Field (SCF) convergence criterion for single point energy less than 1x10-6 hartrees (Ha). Applied the convergence criteria 1x10-5 Ha for energy during geometry optimization, 0.002 Ha/ for force and 0.005 for displacement.

Preliminary computational results show agreements with experimental results of Fe phthaolocyanine.

14

Richard G. Lugar Center For Renewable Energy

Highlights in Fuel Cell Research

Examples of preliminary results:
X-ray diffraction for the bond distance between Fe and nitrogen atoms; UV-vis spectrum of adsorption bands.

Properties Fe-N2 Fe-N4 Fe-N6

DMol3 (FePc)- 1.936 1.934 1.934 1.934

X-ray (FePc)- 1.926 1.927 1.926 1.927

15

Fe-N8

Richard G. Lugar Center For Renewable Energy

Molecular Simulation of PEM Fuel Cells
Molecular Oxygen Desorption
All bridge sites on Pt(111) are occupied by O2 at initial.

Molecular Oxygen Desorption - Time Evaluation

All bridge sites on Pt(111) are occupied by O2 at initial.

1
2000

Computational Model Development

Fuel Cells New Generation Energy Sources
Fuel cells are electrochemical devices that convert the energy of a chemical reaction directly into electricity, with heat as a by-product Major automotive manufacturers have a fuel cell vehicle in development including Honda, Toyota, GM, Ford, Hyundai and Volkswagen

0.9
Heating rate = 2 K/sec

0.8
Heating rate = 2 K/sec

Reaction Rate (1/sec)

Vibrational frequency = 1.0E+13 (1/sec) Activation energy = 0.36 eV

O2 Concentration

1500

0.7 0.6 0.5 0.4 0.3 0.2 0.1

Vibrational frequency = 1.0E+13 (1/sec) Activation energy = 0.36 eV

1000

500

0 100

110

120

130

140

T (K)

10

15

20

Research Objective
Understanding reaction kinetics in molecular level in order to increase the fuel cell efficiency

time (sec)

Molecular oxygen Adsorption on Pt (111)

Methodology
0.6

Two - Dimensional Kinetic Monte Carlo Molecular Simulation Technique

Activation energy (Ea) = 0.09 eV Pressure = 0.001 Pa Area per site = 1.28E-20 m2

O2 Concentration

Implementation
Oxygen Electro-Reduction Mechanism on the Cathode Side of Polymer Exchange Membrane (PEM) Fuel Cells

0.4

0.2

0 100

110

120

130

140

150

160

170

T (K)

Molecular Oxygen Adsorption on Pt (111)

0.14

RecationRate (1/sec)

0.12
Activation energy (Ea) = 0.09 eV Pressure = 0.001 Pa Area per site = 1.28E-20 m2

0.1

0.08

0.06

0.04

0.02 100 150 200 250 300

16

T (K)

Richard G. Lugar Center For Renewable Energy

Fuel Cell Research

Electrochemical Techniques
Counter Electrode Working Electrode

Reference Electrode

Current Flow

Mass Transport

Potential Reading

17

Richard G. Lugar Center For Renewable Energy

Electrochemical Techniques
Rotating disk electrode test results of different solvents used in an Ink containing same amount of Pt.

Polarization Curves for O2 Reduction

0.0002

0.0000

Current (mA)

-0.0002

-0.0004

-0.0006

Ink#38 (Etoh) Ink #40, (H2O) Ink#41 (IPA)

-0.0008 -0.2

0.0

0.2

0.4

0.6
-1

0.8

1.0

1.2

Voltage (V) (10mV s )

18

The solvents used in each of the inks tested were as follows: Ink #38 contained Ethanol, =24.3 Ink #40 contained Water, =80 Ink #41 contained Isopropyl Alcohol, =18.3

Richard G. Lugar Center For Renewable Energy

Fuel Cell Research

non-precious metal catalysts: Our unique expertise
Electrochemical characterizations
Rotating ring-disk polarization curves for oxygen reduction on OPG with preadsorbed P-FePc from DMF solution in 0.1 M NaOH solution saturated with oxygen. Scan rate = 10 mV s-1, rotation rate = 2500 RPM. Potential of Au ring maintained at 0.10 V vs. SCE. Structure of sheet-type transition-metal phthalocyanines with 2x2 units arrangement.

19

Richard G. Lugar Center For Renewable Energy

Highlights in Fuel Cell Research

Membrane development

Theoretical modeling through molecular dynamics to simulate ion diffusion, thermal properties and mechanical characteristics of various membrane system:
Proton exchange membranes. Alkaline anionic exchange membranes.

Membrane synthesis and characterizations:

Proton or alkaline anionic exchange rate. Thermal stability. Chemical-resistance. Mechanical strength.

20

Richard G. Lugar Center For Renewable Energy

Fuel Cell Research

Polymers for Fuel Cell Research
Synthesis and characterization of novel polymer membranes for fuel cell applications The objective of this research is to synthesize and characterize novel alkaline anionic exchange membrane with high thermal stability, high chemical-resistance and high mechanical strength. Synthesis and characterization of novel 3D macrocycle catalysts for fuel cell applications The objective of this research is to synthesize and characterize novel 3-D macrocycle catalysts by biomimicing or partially biomimicing Hb for oxygen electrode applications.

NHCO CH CH2

N CH2 CH CONH N N

N N NHCO CH CH2 N

Co
N

NHCO CH CH2

Novel crosslinkable macrocycles

21

Richard G. Lugar Center For Renewable Energy

Atomic Force Microscope to Characterize Structures of MEA

Fuel cell membrane before and after operation. Before After

Fuel Cell Research

Original Swollen state of Nafion Membrane

Separation of membrane and catalyst layers

22

Richard G. Lugar Center For Renewable Energy

Ethanol to Gasoline Conversion

23

Richard G. Lugar Center For Renewable Energy

Bio-Gasoline Compared with Oil Produce

Comparison of Bio-Gasoline with Regular Unleaded Gasoline
30 Volume Percent 25 20 15 10 5 0 1 3 5 7 9 11 13 Bio-Gasoline Regular Unleaded

24

Carbon Number

Richard G. Lugar Center For Renewable Energy

Renewable Hydrogen Generation

- Photovoltaic

25

Richard G. Lugar Center For Renewable Energy

Regenerative Fuel Cell System (RFCS)

Objective: Create a regenerative system Stimulate public interest Demonstrate current technology

System Size: 1000 watts of photo voltaic panels 320 watt fuel cell 1000 watt electrolyzer

26

Richard G. Lugar Center For Renewable Energy

Renewable Hydrogen Generation

- Ethanol Reformer

27

Richard G. Lugar Center For Renewable Energy Rising atmospheric carbon dioxide (CO2) and biofuels
One of the many concerns of fossil fuel burning is the rising CO2 in the atmosphere. My lab will study how higher levels of CO2 will affect biomass production in potential fuel crops. Specific questions we will address: How will CO2 level affect yield of ethanol production? Will the productive energy crop at current level of CO2 continue to be the most productive in a future higher CO2 environment? What are the differences in resource input and environmental impact for different energy plants?

Richard G. Lugar Center For Renewable Energy

Clean Combustion Power using H2+ Renewable/Synthetic Fuels

Future hydrogen-rich renewable and synthetic fuels enable super-efficient combustion engines for power and transport. The Center includes research on fuel conversion and utilization from non-petroleum sources, and novel clean combustion and pulsed compressor technologies for aircraft, automobile, and power-generation engines.

29

Richard G. Lugar Center For Renewable Energy

Policy Integration
School of Public and Environmental Affairs (IUB)

Integration of renewable energy in larger policy context Economic and financial analysis Lifecycle analysis of energy and environmental impacts Forest and agricultural land use analysis

30

Richard G. Lugar Center For Renewable Energy

Past and Current Funding Sources

NSF NASA State of Indiana Army Research Lab Industry: Rolls Royce, Delphi, Cummins Campus Signature Center Initiative

31

Richard G. Lugar Center For Renewable Energy

Contact Information

http://LugarEnergyCenter.iupui.edu http://LugarEnergyCenter.iu.edu http://www.LugarEnergyCenter.iupui.edu http://www.LugarEnergyCenter.iu.edu

Andrew T. Hsu Director, Richard G. Lugar Center for Renewable Energy 317-274-9715 anhsu@iupui.edu

32