Multi-Functional Descriptor Design of V-Based Double Atomic Catalysts for Room Temperature Sodium-Sulfur Batteries

Double atomic catalysts (DACs) have emerged as a promising approach for addressing the shuttle effect and sluggish kinetics in room temperature sodium-sulfur batteries (RT-SSBs). However, identifying optimal metal combinations to meet the multiple requirements for RT-SSBs is challenging. Herein, a method for designing V-based DACs catalysts (DAC-VX, X = metal atoms) is presented by distilling descriptors through first-principle calculations and Multi-Task Learning-Sure Independence Screening and Sparsifying Operator. Theoretical calculations reveal the d-d orbital couplings between V and X significantly influences catalytic performance, highlighting the advantages of DAC-VX systems over SAV in reducing discharge reaction energy barriers and enhancing anchoring ability, although they are less effective in promoting Na₂S decomposition and Na migration. Moreover, a 3D multifunctional descriptor (C_e, V_m, R_a) is developed, enabling simultaneous prediction of sodium polysulfides adsorption energy, Na₂S decomposition energy barrier, Na migration energy barrier, and discharge reaction energy barrier on DAC-VX, overcoming the limitation of single performance descriptors. Notably, the coexisting SAV and DAC-VCr are identified as an excellent catalyst candidate, offering the lowest discharge reaction energy barrier (0.54 eV), strong anchoring ability, and the lowest decomposition energy barrier for Na₂S (0.96 eV). This work provides valuable insights for data-driven design of DACs for RT-SSBs.