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By doping the TiO₂ support with nitrogen, strong metal–support interactions (SMSI) in Pd/TiO₂ catalysts can be tailored to obtain high-performance supported Pd nanoparticles (NPs) in nitrobenzene (NB) hydrogenation catalysis. According to the comparative studies by X-ray diffraction, X-ray photoelectron spectroscopy (XPS), and diffuse reflectance CO FTIR (CO–DRIFTS), N-doping induced a structural promoting effect, which is beneficial for the dispersion of Pd species on TiO₂. High-angle annular dark-field scanning transmission electron microscopy study of Pd on N-doped TiO₂ confirmed a predominant presence of sub-2 nm Pd NPs, which are stable under the applied hydrogenation conditions. XPS and CO–DRIFTS revealed the formation of strongly coupled Pd–N species in Pd/TiO₂ with N-doped TiO₂ as support. Density functional theory (DFT) calculations over model systems with Pd_n (n = 1, 5, or 10 …