This Special Issue includes 12 research papers on the development of various materials for adsorbing different contaminants in water, such as Sb, Cr(VI), Cu(II), Zn(II), fluorine, phenol, dyes (indigo carmine, Congo red, methylene blue, and crystal violet), and drugs (dlevofloxacin, captopril, and diclofenac, and paracetamol). The commercial, natural, and synthetic materials used as adsorbents comprise commercial activated carbon, natural clay and montmorillonite, biosorbent based on sugarcane bagasse or algal, graphene oxide, graphene oxide-based magnetic nanomaterial, mesoporous Zr-G-C3N4 nanomaterial, nitrogen-doped core–shell mesoporous carbonaceous nano-sphere, magnetic Fe-C-N composite, polyaniline-immobilized ZnO nanorod, and hydroxy-iron/acid–base-modified sepiolite composite. Various operational conditions are evaluated under batch adsorption experiments, such as pH, NaCl, solid/liquid ratio, stirring speed, contact time, solution temperature, initial adsorbate concentration. The re-usability of laden materials is evaluated through adsorption–desorption cycles. Adsorption kinetics, isotherm, thermodynamics, and mechanisms are studied and discussed. Machine learning processes and statistical physics models are also applied in the field of adsorption science and technology.