Award Abstract # 1545907
PIRE: Integrated Computational Materials Engineering for Active Materials and Interfaces in Chemical Fuel Production

NSF Org: OISE
Office Of Internatl Science &Engineering
Recipient: UNIVERSITY OF ILLINOIS
Initial Amendment Date: September 23, 2015
Latest Amendment Date: February 2, 2021
Award Number: 1545907
Award Instrument: Continuing Grant
Program Manager: Anne Emig
aemig@nsf.gov
 (703)292-7241
OISE
 Office Of Internatl Science &Engineering
O/D
 Office Of The Director
Start Date: October 1, 2015
End Date: September 30, 2021 (Estimated)
Total Intended Award Amount: $4,273,825.00
Total Awarded Amount to Date: $4,273,825.00
Funds Obligated to Date: FY 2015 = $798,080.00
FY 2016 = $818,919.00

FY 2017 = $876,240.00

FY 2018 = $1,780,586.00
History of Investigator:
  • N Aluru (Principal Investigator)
    aluru@utexas.edu
  • Elif Ertekin (Co-Principal Investigator)
  • Petros Sofronis (Co-Principal Investigator)
  • Scott Barnett (Co-Principal Investigator)
  • Sharon Hammes-Schiffer (Former Co-Principal Investigator)
Recipient Sponsored Research Office: University of Illinois at Urbana-Champaign
506 S WRIGHT ST
URBANA
IL  US  61801-3620
(217)333-2187
Sponsor Congressional District: 13
Primary Place of Performance: University of Illinois at Urbana-Champaign
IL  US  61801-2325
Primary Place of Performance
Congressional District:
13
Unique Entity Identifier (UEI): Y8CWNJRCNN91
Parent UEI:
NSF Program(s): EDUCATION AND WORKFORCE,
PIRE- Prtnrshps Inter Res & Ed
Primary Program Source: 040100 NSF RESEARCH & RELATED ACTIVIT
040100 NSF RESEARCH & RELATED ACTIVIT

040100 NSF RESEARCH & RELATED ACTIVIT

040100 NSF RESEARCH & RELATED ACTIVIT
Program Reference Code(s): 5921, 5978, 7566, 7742, 8084, 9179
Program Element Code(s): 7361, 7742
Award Agency Code: 4900
Fund Agency Code: 4900
Assistance Listing Number(s): 47.078, 47.079, 47.083

ABSTRACT

A major challenge before renewable energy technologies can be implemented at global scales is to find a way to store the energy produced by intermittent sources such as the wind and the sun. Existing technologies fail to meet the energy storage demand and novel solutions are needed. An attractive technology that can potentially meet the growing demand is solid oxide electrolysis, where electrical energy produced by renewables is converted into chemical energy and stored for later use. Solid oxide electrolysis cells (SOECs) are complex, integrated material systems that use electrical energy as input to catalyze chemical reactions that produce chemical fuels. However, at present SOECs last for only a few hundreds of hours primarily because of degradation and failure at interfaces and in the bulk. In this project, an international partnership, comprising the University of Illinois at Urbana-Champaign, University of California at Berkeley, and Northwestern University in the U.S. and Kyushu University in Japan, has been formed to demonstrate an integrated approach to enabling SOEC technology. This PIRE award uniquely combines the world-class experimental resources and expertise at KU with the complimentary experimental expertise at UCB and NU, and the world-class computational facilities and expertise at Illinois to solve the energy storage grand challenge. This project will have a lasting institutional impact, including long-term synergistic collaborations between U.S. and Japan; extensive research and training for students and early career investigators in cutting-edge interdisciplinary topics in an international collaborative context, and outreach to K-12 teachers, science museums and summer camps. The integrated PIRE project will advance research in a number of disciplinary areas, including materials, physics, chemistry, engineering and computational science, and create a global citizenry to power the future.

This project will develop an integrated computational and experimental approach to design efficient, reliable, low temperature, extended lifetime SOECs. The novel aspects of the proposal are: 1) Computational and experimental design of novel proton and oxygen-ion conducting electrolytes. This effort will involve the design and development of proton conducting oxides with sufficient stability, operating temperature of 600?aC or lower, higher energy efficiencies at acceptable current density and high proton conductivity. 2) Computational and experimental design of novel electrodes focusing on chemistry and microstructure. This effort will involve the design and development of high-activity electrodes based on microstructure optimization and materials activity. In addition, a detailed understanding of new electrodes such as the Ruddlesden-Popper structures and ordered perovskites will be developed. 3) Computational models and experimental validation of degradation modes in SOECs. This will involve the development of a comprehensive understanding of degradation modes at electrolyte/electrode interfaces focusing on relationships between temperature and applied potential to cation segregation, bubble formation, delamination and fracture. The computational effort is strongly tied with the experimental effort and all computational predictions will be validated with experiments. Undergraduate, graduate and postdoctoral researchers will be engaged in a rich US-Japan exchange program and their PIRE research and education experience will prepare them for challenging positions in the global workplace. Outreach activities will focus on K-12 engagement, teacher training, disseminating knowledge via science museums, and summer camps.

This award is cofunded by the Division of Advanced Cyberinfrastructure, Directorate for Computer and Information Science and Engineering.

PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH

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(Showing: 1 - 10 of 90)
A. Barati Farimani, M. Heiranian and N. R. Aluru "Nano-electro-mechanical pump: Giant pumping of water in carbon nanotubes" Scientific Reports , v.6 , 2016 , p.26211
S. De, K. Kunal and N. R. Aluru "Mixed role of surface on intrinsic losses in silicon nanostructures" Journal of Applied Physics , v.119 , 2016 , p.114304
Y. Wu, L. K. Wagner and N. R. Aluru "Hexagonal boron nitride and water interaction parameters" Journal of Chemical Physics , v.144 , 2016 , p.164118
A. Ashraf, Y. Wu, M. C. Wang, K. Yong, T. Sun, Y. Jing, R. T. Haasch, N. R. Aluru and S. Nam "Doping-induced tunable wettability and adhesion of graphene" Nano Letters , v.16 , 2016 , p.4708
A. Barati Farimani and N. R. Aluru "Existence of multiple phases of water at nanotube interfaces" Journal of Physical Chemistry C , v.120 , 2016 , p.23763
A. R. Damodaran, J. C. Agar, S. Pandya, Z. Chen, L. Dedon, R. Xu, B. Apgar, S. Saremi, L. W. Martin "New modalities of strain-control of ferroelectric thin films (invited review)" J. Phys. Condens. Matter , v.28 , 2016 , p.263001
J. C. Agar, S. Pandya, R. Xu, A. K. Yadav, S. Saremi, T. Angsten, M. D. Asta, R. Ramesh, L. W. Martin "Frontiers in multifunctional ferroic materials [invited prospective]" MRS Commun. , v.6 , 2016 , p.151
J. Feng, M. Graf, K. Liu, D. Ovchinnikov, D. Dumcenco, M. Heiranian, V. Nandigana, N. R. Aluru, A. Kis and A. Radenovic "Single-layer MoS2 nanopores as nanopower generators" Nature , v.536 , 2016 , p.197
K. A. Kearney, A. A. Iyer, A. A. Rockett, A. Staykov, E. Ertekin "Effect of Surface Coverage and ?Composition on the Stability and Interfacial Dipole of Functionalized Silicon" J. Phys. Chem. C , 2017 DOI: 10.1021/acs/jpcc.7b00791
L. R. Dedon, A. R. Damodaran, Z. Chen, S. Saremi, R. Gao, B. A. Apgar, L. W. Martin "Stoichiometry control of domain structure and electronic, dielectric, and ferroelectric properties of BiFeO3 films" Chem. Mater. , v.28 , 2016 , p.5952
S. Saremi, R. Xu, L. R. Dedon, J. M. Mundy, S.-L. Hsu, Z. Chen, A. R. Damodaran, S. P. Chapman, J. T. Evans, L. W. Martin "Enhanced electrical resistivity and properties via ion bombardment of ferroelectric thin films" Adv. Mater. , v.26 , 2016 , p.10750
(Showing: 1 - 10 of 90)

PROJECT OUTCOMES REPORT

Disclaimer

This Project Outcomes Report for the General Public is displayed verbatim as submitted by the Principal Investigator (PI) for this award. Any opinions, findings, and conclusions or recommendations expressed in this Report are those of the PI and do not necessarily reflect the views of the National Science Foundation; NSF has not approved or endorsed its content.

Summary of some of the key Accomplishments:

  1. Demonstration of enhancement of ionic conductivity by 250% by optimizing unit-cell volume and octahedral rotation in LSGM. This includes direct experimental measurements as well as theoretical calculations to understand changes in activation barrier and ionic transport pathway.
  2. Observation of strong surface-orientation dependency of gas-exchange kinetics, wherein (111)-oriented surfaces exhibit an activity >3-times higher as compared to (001)-oriented surfaces arising from differences in the formation energy of vacancies and adsorption at the various surfaces.
  3. Rewriting for the ideal value of electron filling in d orbitals to achieve the best catalysis wherein, based on our findings, the ideal value is no longer an e filling of ~1.2 electrons, but instead would be ~0.6 electrons in the dz2 orbital, or ~30% occupancy.
  4. Record breaking dielectric capacitive energy storage achieved – leveraging thin-film growth and epitaxy practices developed, in part, by this program.
  5. Demonstration that hydration of solid oxides involves four key steps: (1) water adsorption on the surface, (2) proton migration from the surface to bulk, (3) proton migration in the bulk, and (4) oxide ion vacancy migration in the bulk. The proton migration from the surface to bulk is the critical step that determines the hydration ability of a material.
  6. A new variational principle for mass transport was derived. This provides a new framework for modeling of mass transport coefficients by providing an umbrella that accounts for a variety of different diffusion modeling approaches.
  7. Demonstration that proton motions in solid oxide materials are anomalous – namely, for short times the protons exhibit super diffusion and for long times the protons exhibit subdiffusion. Both these motions are fractional Brownian motions.
  8. Developed a computational methdolology to predict the ionic conductivity and oxygen ion diffusion coefficients in disordered perovskite mixture materials.
  9. Developed detailed insights into the origins of the measured chemo-mechanical properties and why they differ from predictions of simple empirical models.
  10. Performed a detailed analysis of how surface orientation, polarity, and reconstructions influence oxygen incorporation and excorporation at perovskite oxides surfaces.
  11. Demonstration that the rate of degradation of LSCF oxygen electrodes, arguably the most important electrode in current solid oxide electrolysis cells, decreases with increasing operating temperature, becoming effectively stable at high current density and temperature;
  12. Demonstration of PrOx infiltration into the most widely-studied oxygen electrode LSCF, and a newer higher performance electrode, STFC, yielding significant performance enhancement as well as improved stability.
  13. A transmission line model from a distribution of relaxation times analysis showed that performance enhancements from PrOx were due to enhanced oxygen dissociative adsorption/desorption, oxygen surface exchange reaction, and oxygen bulk transport.
  14. Demonstration that (Sm0.5Sr0.5)CoO3 (SSC)  infiltration mitigates degradation in LSCF-GDC composites due to low- and mid-frequency processes, oxygen dissociative adsorption/desorption and oxygen surface exchange.
  15. STFC infiltration into LSM/YSZ reduces electrode overpotentials, preventing delamination at the electrode/electrolyte interface.

 


Last Modified: 09/26/2021
Modified by: N R Aluru

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