Potable and good-quality drinking water availability is a serious global concern, since several pollution sources significantly contribute to low water quality. Amongst these pollution sources, several are releasing an array of hazardous agents into various environmental and water matrices. Unfortunately, there are not very many ecologically friendly systems available to treat the contaminated environment exclusively. Consequently, heavy metal water contamination leads to many diseases in humans, such as cardiopulmonary diseases and cytotoxicity, among others. To solve this problem, there are a plethora of emerging technologies that play an important role in defining treatment strategies. Phytoremediation, the usage of plants to remove contaminants, is a technology that has been widely used to remediate pollution in soils, with particular reference to toxic elements. Thus, hydroponic systems coupled with bioremediation for the removal of water contaminants have shown great relevance. In this review, we addressed several studies that support the development of phytoremediation systems in water. We cover the importance of applied science and environmental engineering to generate sustainable strategies to improve water quality. In this context, the phytoremediation capabilities of different plant species and possible obstacles that phytoremediation systems may encounter are discussed with suitable examples by comparing different mechanistic processes. According to the presented data, there are a wide range of plant species with water phytoremediation potential that need to be studied from a multidisciplinary perspective to make water phytoremediation a viable method.