Molecular Engineering of Functionalized Amino‐Acid Additives for Synergistic Stabilization of Zinc Metal Anode

ABSTRACT Electrolyte additives incorporating multiple functional groups effectively suppress zinc (Zn) anode side reactions, regulate crystal growth, and promote uniform Zn ²⁺ deposition. However, limited research focuses on the rational design of such additives prior to experiments. Herein, a molecular engineering strategy is proposed to design multifunctional electrolyte additives for synergistic stabilization of the Zn anode. Based on electronic structure calculations screening twenty functionalized amino acids, N‐Glycyl‐L‐tyrosine (GT) is rationally designed by assembling glycine (Gly) and tyrosine (Tyr). The carboxyl group of Gly enables strong coordination with Zn ²⁺ , regulating the solvation sheath and facilitating desolvation kinetics, while the phenolic hydroxyl and carbonyl groups of Tyr provide strong adsorption affinity toward specific Zn crystal faces. These interactions displace interfacial H ₂ O molecules, effectively suppressing hydrogen evolution and corrosion. Moreover, the specific adsorption of GT on the (101) and (100) planes guides preferential epitaxial growth along the dense (002) direction, ensuring uniform Zn deposition and smooth surface morphology. Consequently, GT enables multifaceted synergistic stabilization of Zn||Zn symmetric and Zn||NaV ₃ O ₈ ·1.5H ₂ O full cells. This work provides a molecular‐level design concept for developing advanced electrolyte additives to achieve highly stable Zn metal anodes.