First-Principles Insights Into Electronic And Magnetic Structure At Hybrid Interfaces And Low-Dimensional Materials And Reaction On Surfaces

Low-dimensional materials and transition metal surfaces/interfaces provide complementary platforms for understanding how dimensionality, symmetry, spin–orbit coupling (SOC), and interfacial charge transfer/hybridization jointly control electronic structure, emergent magnetism, and surface reactivity. Using first-principles modeling with experimental comparisons, this work aims to establish interfacial structure–property relationships across low-dimensional systems. Strained Pd adlayers on 2H-MoS