As the world is transitioning from fossil fuel to cleaner energy alternatives, the demand for rechargeable batteries is ever increasing. The ubiquitously used Li-ion batteries are limited in their capacities to electrify large scale applications such as electric vehicles (EVs). Metal-sulfur (M-S, M=Li, Na) batteries offer an alternative to current Li-ion battery technologies because of their low cost, environmental benignity, and high capacity. However, the dissolution of higher-order polysulfides (PS) into the electrolyte, known as shuttle effect, and the sluggish kinetics of their conversion reactions impede their practical realization. An effective strategy to undertake the challenges associated with the shuttle effect and sluggish kinetics is to design homogeneous catalysts through electrolyte additives. However, finding appropriate additives to satisfy the desired properties is an exceedingly challenging task. Herein, we leverage first-principles density functional theory (DFT) simulations to screen additives based on the criteria of electrochemical stability window, interactions with the polysulfides, and kinetics of sulfur reduction reactions (SRR). We use a class of organometallic compounds, known as metallocene as candidate additives to improve the cell performance. In the metallocene, a metal ion is sandwiched between two cyclopentadienyl (Cp) rings. We screen metallocene and their functional derivatives derived from the first and second rows of transition metals. As a representative candidate, we studied titanocene (TiCp₂) which is found to provide adequate binding towards higher order lithium polysulfides to mitigate the shuttle effect and the structural integrity of the PSs is well retained without any chemical decomposition. We observe that the binding interactions of LiPS with TiCp₂ are stronger than that of electrolyte solvents which is expected to wane the shuttle effect. The catalyzing effect of TiCp₂ is evident from the observed significant reduction in the SRR barriers, during the discharging process, particularly for the rate-determining steps. In this presentation, we will further elucidate the proposed mechanisms of metallocene interactions with PSs and free energy profiles of SRR in relation to the polysulfides reaction kinetics.