2024/08/13 by Kazem Zhour, Zhour, Kazem, Andreas Heuer +3 · 1 citation
Engineering · Materials Science · #Atomic and Molecular Clusters (physics.atm-clus) #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Fuel Cells and Related Materials #Materials Science (cond-mat.mtrl-sci) #Polymer Science and PVC
paper · pdf · doi:10.48550/arxiv.2408.07229
openalex publication_date 2024/08/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
This study investigates the electrochemical behavior and decomposition pathways of four monomers, namely PMC, PMC-OH, PeMC-OH, and DEO-EA, which are potential candidates for polymer electrolytes in solid-state batteries. Density functional theory calculations were employed to determine the oxidation and reduction potentials of these monomers near different ions (Li+, TFSI-, and LiTFSI) and their corresponding reorganization energies. The results reveal notable sensitivity of the monomers to reduction in a Li+ rich regime and to oxidation in a TFSI- rich regime. Additionally, the decomposition pathways of the monomers were investigated, focusing on the cleavage of CO bonds. The findings provide insights into the stability and reactivity of these monomers in various electrochemical environments.