affiliation not provided to SSRN
Keywords: Density Functional Theory (DFT), Free Energy Prioritization, First-Principles Calculations, Electrochemical Hydrogen Evolution Reaction (HER), Dual-Atom Catalysts (DACs), Composite Modulation Strategy.
Lithium-sulfur battery, Dual-atom catalysts, Density Functional Theory, Orbital hybridization
Lithium-sulfur batteries, DFT, binding strength, free energy, sulfur reduction reaction
Hydrogen Evolution Reaction, Heterojunction, Single-Atom Catalysts, Coordination Environment, Multi-Dimensional Synergistic Regulation, Density Functional Theory