De Novo Design of Energy Storage Materials Through a Synergistic Approach

Project duration Q4 2022 - Oct. 2024.

Due to worldwide interest in expanding the electrification of the transportation sector, there is a need to develop batteries beyond lithium that are composed of low-cost and abundant materials.

The goal of this project is to develop materials for novel energy storage applications. We will focus on the design, modeling & simulation, fabrication, characterization, and electrochemical testing of SAC-functionalized porous carbon and covalent organic frameworks (COFs) to suppress the diffusion of polysulfide species and improve the kinetics involved in Zn-S and Al-S conversion reactions. Furthermore, since single-atom catalysts (SACs) have also been reported to improve the high-rate performance of aqueous Zn-ion batteries,12 we will test our fabricated SACs on both M-ion and M-sulfur (M = Al, Zn) batteries utilizing both non-aqueous (e.g., carbonates, ethers, ionic liquids, and alcohols) and water-in-salt aqueous electrolytes. The potential impact of our work is tremendous, as there are very few reports of stable high-energy aqueous Al-ion/Al-S batteries and no reports of utilizing SACs in these systems. Furthermore, although SACs have been reported for Zn-air batteries, there are no reports to our knowledge of using these catalysts in Zn-S cells. With an outstanding theoretical energy density of 1371 Wh/kg (2742 Wh/L), Al-S batteries have the potential to greatly exceed the current ultrahigh energy density goals of >500 Wh/kg.

Publications:

1. Jakhar, M., Ding, Y., Fahlman, B. D., & Barone, V. (2024). Computational design of single-atom catalysts embedded on reduced graphitic carbon nitride monolayers. Nano Express, 5(1), 015028. (OPSEC: 7892). https://doi.org/10.1088/2632-959X/ad34a6
2. Vidal, M., Pandey, J., Navarro‐Ruiz, J., Langlois, J., Tison, Y., Yoshii, T., … & Serp, P. (2024). Probing Basal and Prismatic Planes of Graphitic Materials for Metal Single Atom and Subnanometer Cluster Stabilization. Chemistry–A European Journal, 30(50), e202400669. (OPSEC: 8342). https://doi.org/10.1002/chem.202400669
3. Jakhar, M., Barone, V., & Ding, Y. (2024). Theoretical insights into single-atom catalysts for improved charging and discharging kinetics of Na–S and Na–Se batteries. Nanoscale, 16(27), 12982-12991. (OPSEC: 8405). https://doi.org/10.1039/D4NR01134A
4. “Defect-Rich Reduced Graphitic Carbon Nitride as the Sulfur Host Material for Lithium-Sulfur Batteries,” Yazdani, A., Pandey, J., Jakhar, M., Seltin, B., Barone, V., Petkov, V., Ding, Y., Fahlman, B. D. Proceedings of the Ground Vehicle Systems Engineering and Technology Symposium (GVSETS) (OPSEC: 8449).

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