In this study, different concentrations (0, 0.02, 0.04, and 0.06 wt%) of Mo doped onto La2O3 nanostructures were synthesized using a one-pot co-precipitation process. The aim was to study the ability of Mo-doped La2O3 samples to degrade toxic methylene blue dye in different pH media. The bactericidal potential of synthesized samples was also investigated. The structural properties of prepared samples were examined by XRD. The observed XRD spectrum of La2O3 showed a cubic and hexagonal structure, while no change was recorded in Mo-doped La2O3 samples. Doping with Mo improved the crystallinity of the samples. UV-Vis spectrophotometry and density functional theory calculations were used to assess the optical characteristics of Mo-La2O3. The band gap energy was reduced while the absorption spectra showed prominent peaks due to Mo doping. The HR-TEM results revealed the rod-like morphology of La2O3. The rod-like network appeared to become dense upon doping. A significant degradation of MB was confirmed with Mo; furthermore, the bactericidal activities against S. aureus and E. coli were measured as 5.05 mm and 5.45 mm inhibition zones, respectively, after doping with a high concentration (6%) of Mo.