Enhancing Lithium-Sulfur Battery Performance by MXene, Graphene, and Ionic Liquids: A DFT Investigation

The efficacy of lithium-sulfur (Li-S) batteries crucially hinges on the sulfur immobilization process, representing a pivotal avenue for bolstering their operational efficiency and durability. This dissertation primarily tackles the formidable challenge posed by the high solubility of polysulfides in electrolyte solutions. Quantum chemical computations were leveraged to scrutinize the interactions of MXene materials, graphene (Gr) oxide, and ionic liquids with polysulfides, yielding pivotal binding energy metrics. Comparative assessments were conducted with the objective of pinpointing MXene materials, with a specific focus on d-Ti₃C₂ materials, evincing augmented binding energies with polysulfides and ionic liquids demonstrating diminished binding energies. Moreover, a diverse array of Gr oxide materials was evaluated for their adsorption capabilities. Scrutiny of the computational outcomes unveiled an augmentation in the solubility of selectively screened d-Ti₃C₂ MXene and ionic liquids-vis à vis one or more of the five polysulfides. Therefore, the analysis encompasses an in-depth comparative assessment of the stability of polysulfide adsorption by d-Ti₃C₂ MXene materials, Gr oxide materials, and ionic liquids across diverse ranges.