Water is one of the most essential components in the sustainable development goals (SDGs) of the United Nations. With worsening global water scarcity, especially in some developing countries, water reuse is gaining increasing acceptance. A key challenge in water treatment by conventional treatment processes is the difficulty of treating low concentrations of pollutants (micromolar to nanomolar) in the presence of much higher levels of inorganic ions and natural organic matter (NOM) in water (or real water matrices). Advanced oxidation processes (AOPs) have emerged as an attractive treatment technology that generates reactive species with high redox potentials (E0) (e.g., hydroxyl radical (HO˙), singlet oxygen (1O2), sulfate radical (SO4˙-), and high-valent metals like iron(IV) (Fe(IV)), copper(III) (Cu(III)), and cobalt(IV) (Co(IV))). The use of single atom catalysts (SACs) in AOPs and water treatment technologies has appeared only recently. This review introduces the application of SACs in the activation of hydrogen peroxide and persulfate to produce reactive species in treatment processes. A significant part of the review is devoted to the mechanistic aspects of traditional AOPs and their comparison with those triggered by SACs. The radical species, SO4˙- and HO˙, which are produced in both traditional and SACs-activated AOPs, have higher redox potentials than non-radical species, 1O2 and high-valent metal species. However, SO4˙- and HO˙ radicals are non-selective and easily affected by components of water while non-radicals resist the impact of such constituents in water. Significantly, SACs with varying coordination environments and structures can be tuned to exclusively generate non-radical species to treat water with a complex matrix. Almost no influence of chloride, carbonate, phosphate, and NOM was observed on the performance of SACs in treating pollutants in water when nonradical species dominate. Therefore, the appropriately designed SACs represent game-changers in purifying water vs. AOPs with high efficiency and minimal interference from constituents of polluted water to meet the goals of water sustainability.