In real environments, metal surfaces are never clean. Even during active dissolution in corrosion, they are likely covered with adsorbed species such as O, OH, H, and Cl. For this reason, we addressed how such species (hereinafter labeled as X(ads)) affect the adsorption bonding of imidazole—used as an archetypal model of azole corrosion inhibitors—on Cu(111). To this end, we performed a systematic high-throughput DFT study by considering over 400 different adsorption configurations, where the effects of coverage, the type of X(ads) species, and the distance between imidazole and X(ads) were scrutinized. Our calculations indicate that O and Cl enhance the adsorption bonding of imidazole, H has almost no effect, whereas OH either diminishes or has a negligible impact on the adsorption of imidazole. The effect of the X(ads) species on the imidazole adsorption usually diminishes with the increasing distance between X(ads) and imidazole and with decreasing X(ads) coverage. Three coadsorption effects of X(ads) on non-dissociative adsorption of imidazole were identified. The first stabilizing effect, operative for O and OH, is due to the hydrogen bond formation with the nearby adsorbed imidazole. The second stabilizing effect, relevant for O and Cl, is due to the X(ads) induced enhancement of the N–Cu bond between the nearby adsorbed imidazole and the surface; this effect enhances with increasing coverage of X(ads). The last effect is related to the X(ads) induced work function change and can be stabilizing (for O and Cl), negligible (for H), or destabilizing (in the case of OH) for adsorption of imidazole and explains why the impact of X(ads) on adsorption bonding of imidazole diminishes with the X(ads) coverage. Finally, if the coverage of X(ads) is too high, then the chemisorption of imidazole is prevented either sterically or due to the unavailability of free surface sites.