• Priyanka
• Sumali Bansal
• Kiran Jeet

Nanomaterials have emerged as promising solutions for the removal of various pollutants (such as organic compounds, heavy metals, dyes) from water, with enhanced selectivity, efficiency, and sustainability. This review examines various nanomaterials used in water purification, including metal-based nanoparticles (silver, iron oxide) and carbon derived materials (graphene, carbon nanotubes) for wastewater treatment. Density Functional Theory (DFT) has proven invaluable in providing theoretical insights supplementing the experimental studies. This review highlights how DFT simulations contribute to the understanding of nanoparticle interaction with the pollutant, providing a deeper, fundamental understanding of the chemical and physical processes involved in water purification. DFT studies also provide crucial insights for designing new and improved nanomaterials tailored for wastewater treatment systems. The review also discusses the adsorption mechanisms of nanomaterials for water purification and the key factors influencing their performance. The combination of DFT studies with experiments not only predicts modified material properties but can also provide theoretical guidance for material design. This enhances the scientific validity and reliability of research conclusions. Thus, integrating DFT with experimental studies can accelerate the development of efficient, sustainable, and cost-effective water purification technologies.

Nanomaterials; Water purification; Density Functional Theory (DFT); Adsorption mechanisms; Metal-based nanoparticles; Graphene; Wastewater treatment; Computational modeling

"NANOMATERIALS FOR WATER PURIFICATION: THEORETICAL INSIGHTS FROM DENSITY FUNCTIONAL THEORY STUDIES", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.13, Issue 9, page no.49-55, September-2026, Available :http://www.jetir.org/papers/JETIRHX06008.pdf

"NANOMATERIALS FOR WATER PURIFICATION: THEORETICAL INSIGHTS FROM DENSITY FUNCTIONAL THEORY STUDIES", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.13, Issue 9, page no. pp49-55, September-2026, Available at : http://www.jetir.org/papers/JETIRHX06008.pdf