The shuttle effect, which refers to the migration and solubility of higher order polychalcogenides into the electrolyte, and slow kinetics of electrochemical conversion reactions of short-chain polychalcogenides severely limit the electrochemical performance of metal polychalcogenides batteries. Carbon-based materials possess limited capability to trap polychalcogenides within the cathode material because of their nonpolar nature. Two-dimensional (2D) materials are good candidates for solving the challenges and improving electrochemical performance benefiting from their active adsorption sites, superior electrical conductivity, and mechanical resilience. We employed density functional theory (DFT) simulations to investigate the adsorption properties and catalytic activity of polychalcogenides on various two-dimensional (2D) anchoring materials (AMs) such as Ti₃C₂X₂ (where X = S, O, F and Cl), WS₂, VS₂, and In₂Se₃. We observed that the polar AMs can bind the polychalcogenides with a moderate adsorption strength adequate to prevent the dissolution of the higher order polychalcogenides. We use Bader charge analysis, charge density difference analysis, and projected density of states (PDOS) to gain a thorough understanding of the anchoring mechanism of polychalcogenides over AMs. The Gibbs free energies of each elementary sulfur reduction reactions on the AMs are investigated and found that, the smaller the free energies, the greater the catalytic activity of the AM surfaces, which is expected to result in faster kinetics on the discharge process. We also investigate the electrocatalytic oxidative dissociation of the discharge end product, Li₂Se/Na₂S, and observed a decrease in the decomposition barrier for catalytic oxidation of Li₂Se/Na₂S when compared to non-polar AMs. The lower barrier indicates faster electrochemical reaction kinetics. In general, our modeling results shed light on the anchoring behavior, chemical interaction, and catalytic activity of several AMs used to inhibit polychalcogenides migration and improve the kinetics of metal polychalcogenides conversion reactions, ultimately, boosting the electrochemical performance of metal polychalcogenides batteries.