Organic Electrode Materials for Sustainable Batteries
||Organic Electrode Materials for Sustainable Batteries|
||NAISS Medium Storage|
||Cleber Marchiori <email@example.com>|
||2023-06-22 – 2024-07-01|
||10304 10402 10302|
Organic electrode materials (OEM) are a promising alternative to develop the next generation of sustainable battery technologies. However, significant improvements are still required in their cycling stability, rate capability, and energy density to become a competitive alternative. This can only be achieved through a fundamental understanding of the electrochemistry at the molecular level establishing the structure-properties relationships.
To contribute to this end, we developed theoretical methodologies based on evolutionary algorithms (EA) [2,3] and potential-mapping algorithms (MAP)  to resolve the crystal structure of the different charged/discharged phases.
The goal of this project is i) to screen candidate molecules for Li-ion and post-lithium such as Na, Zn and Al batteries, by assessing their redox potentials, ii) determine the crystal structure and assess their electronic structure and thermodynamics of Me-ion insertion, iii) assess the electronic mobility in those materials, iv) design novel materials for metal-free electrodes to be used in the next generation of sustainable batteries.
 L. Sun et al., Adv. Mater. 2019, 31, 1902328
 C. Marchiori et al., J. Phys. Chem. C 2019, 123, 4691−4700
 R. P. Carvalho et al., Mater. Adv., 2021,2, 1024-1034
 R. P. Carvalho et al., ChemSusChem 2022, e202200354