Sodium Triflate Water-in-Salt Electrolytes in Advanced Battery Applications: A First-Principles-Based Molecular Dynamics Study

• DOI: 10.1021/acsami.4c01449
• Publication Date: 2024-06-11T19:45:09Z
• Authors: Majid Rezaei; Sung Sakong; Axel Groß
• Keywords: Trifluoromethanesulfonate

Offering a compelling combination of safety and cost-effectiveness, water-in-salt (WiS) electrolytes have emerged as promising frontiers in energy storage technology. Still, there is strong demand for research development efforts to make these ripe commercialization. Here, we present first-principles-based molecular dynamics (MD) study addressing detail the properties sodium triflate WiS electrolyte Na-ion batteries. We developed workflow based on machine learning (ML) potential derived from ab initio MD simulations. As ML potentials are typically restricted interpolation data points training set hardly any predictive properties, subsequently optimize classical force field physics principles ensure broad applicability high performance. Performing analyzing detailed simulations, identify several very but also indicate some stability challenges associated with its use battery electrolyte.