Owing to their remarkable characteristics, refractory molybdenum nitride (MoNx)-based compounds have been deployed in a wide range of strategic industrial applications. This review reports the electronic and structural properties that render MoNx materials as potent catalytic surfaces for numerous chemical reactions and surveys the syntheses, procedures, and catalytic applications in pertinent industries such as the petroleum industry. In particular, hydrogenation, hydrodesulfurization, and hydrodeoxygenation are essential processes in the refinement of oil segments and their conversions into commodity fuels and platform chemicals. N-vacant sites over a catalyst’s surface are a significant driver of diverse chemical phenomena. Studies on various reaction routes have emphasized that the transfer of adsorbed hydrogen atoms from the N-vacant sites reduces the activation barriers for bond breaking at key structural linkages. Density functional theory has recently provided an atomic-level understanding of Mo–N systems as active ingredients in hydrotreating processes. These Mo–N systems are potentially extendible to the hydrogenation of more complex molecules, most notably, oxygenated aromatic compounds.
