| NSF Org: |
DMR Division Of Materials Research |
| Recipient: |
|
| Initial Amendment Date: | December 27, 2023 |
| Latest Amendment Date: | December 27, 2023 |
| Award Number: | 2339751 |
| Award Instrument: | Continuing Grant |
| Program Manager: |
Serdar Ogut
sogut@nsf.gov (703)292-4429 DMR Division Of Materials Research MPS Directorate for Mathematical and Physical Sciences |
| Start Date: | July 1, 2024 |
| End Date: | June 30, 2029 (Estimated) |
| Total Intended Award Amount: | $504,566.00 |
| Total Awarded Amount to Date: | $288,878.00 |
| Funds Obligated to Date: |
|
| History of Investigator: |
|
| Recipient Sponsored Research Office: |
2385 IRVING HILL RD LAWRENCE KS US 66045-7563 (785)864-3441 |
| Sponsor Congressional District: |
|
| Primary Place of Performance: |
2385 IRVING HILL RD Lawrence KS US 66045-7552 |
| Primary Place of
Performance Congressional District: |
|
| Unique Entity Identifier (UEI): |
|
| Parent UEI: |
|
| NSF Program(s): |
CONDENSED MATTER & MAT THEORY, EPSCoR Co-Funding |
| Primary Program Source: |
01002728DB NSF RESEARCH & RELATED ACTIVIT 01002829DB NSF RESEARCH & RELATED ACTIVIT |
| Program Reference Code(s): |
|
| Program Element Code(s): |
|
| Award Agency Code: | 4900 |
| Fund Agency Code: | 4900 |
| Assistance Listing Number(s): | 47.049, 47.083 |
ABSTRACT
NONTECHNICAL SUMMARY
Lithium-ion batteries, with their high-energy density, high-discharge voltage, and relatively low cost, have been the battery of choice for a wide variety of applications, including portable consumer electronics, hybrid- and all-electric cars, and grid-scale energy storage. However, these batteries also come with drawbacks: potential safety issues and growing concerns regarding the availability of lithium and of the cathode materials. As an alternative, zinc-ion-based batteries with vanadium oxides as cathode material have emerged as a promising safe and cost-efficient option for grid-scale storage. With this CAREER award, the PI will employ state-of-the-art computational modeling approaches to design the most stable cathode material for zinc ions, thereby improving the performance and longevity of zinc-ion batteries. Such progress will benefit society because more intermittent green energy sources, like wind and solar, can be included in the electricity grid in a cost-efficient, reliable, and safe manner. This award also supports the PI's educational and outreach activities. The PI will train high school, undergraduate, and graduate students in research competencies, increase their computational proficiency, provide them with a better understanding of and confidence in the scientific method, and improve skills like critical thinking, problem solving, and presenting results. With this training, students will be better equipped to succeed in a wide variety of academic and non-academic careers. The educational components will directly contribute to an increase in the diversity of the STEM fields, and of physics in particular, through a combination of outreach, research opportunities for high school and undergraduate students, and an increase of underrepresented students admitted to PhD programs.
TECHNICAL SUMMARY
For grid-scale storage, Zn-ion-based batteries with vanadium oxides as cathode material have emerged as a promising safe and cost-efficient alternative to Li-ion batteries, but fundamental knowledge of the properties of vanadium oxides is still lacking, which hinders progress in the field. This award supports theoretical and computational research and education with an aim to advance fundamental understanding of the physics and chemistry of the atomistic processes taking place in vanadium oxides during growth (point defects and defect complexes) and during de/intercalation (defects and interactions between defects, Zn ions, and polarons). The team will study co-intercalation, considering both dry and aqueous conditions. Degradation processes, such as detrimental phase transitions and structural degradation, will also be investigated, and deliberate doping will be explored to potentially mitigate these processes. The team will employ hybrid functional first-principles calculations, molecular dynamics (MD) simulations, machine-learned Gaussian Processes to accelerate MD simulations and the construction of phase diagrams, and a "color" charge method to accelerate MD simulations of intercalation and deintercalation. The fundamental knowledge gained is expected to lead to rational design rules to improve battery performance and shed light on experimental observations by providing insights into the physics and chemistry of the cathode at an atomic scale.
This project is jointly funded by the Condensed Matter and Materials Theory program of the Division of Materials Research and the Established Program to Stimulate Competitive Research (EPSCoR).
This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
Please report errors in award information by writing to: awardsearch@nsf.gov.
