Efficient Adsorption Characteristics of Pristine and Silver‐Doped Graphene Oxide Towards Contaminants: A Potential Membrane Material for Water Purification?

Abstract

In this work, we have investigated the potential of pristine and silver (Ag)-functionalized graphene oxide monolayers GO (GO-Ag) as efficient membranes for water filtration. Our first principles calculations based on density functional theory (DFT) reveal the hydrophilic nature of GO surfaces. The phonon frequency calculations within density functional perturbation theory (DFPT) confirmed the stability of GO sheets in aqueous media. Van der Waals-corrected binding energies of GO sheet towards heavy metals suggest that even pristine GO sheets are completely impermeable to various heavy metals like arsenic (As) and lead (Pb). However, compared to GO, the GO-Ag sheets have a much higher affinity towards the three amino acids histidine, phenyl-alanine and tyrosine, which are the main component of a bacteria cell wall. The GO-Ag sheet is found to be extremely efficient for bacteria inactivation.

Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructure

“…Graphdiyne (GDY) and nitrogenated holey graphene (C2N) monolayers are two such materials that possess fascinating structural and electronic properties and have found significant interest in scientific and technological fields due to their porous structures. [16][17][18] GDY, an sp/sp 2 co-hybridized monolayer of carbon atoms with large triangular pores, [19] is a promising material in various applications due to its structural, electronic, and mechanical properties. [20-23] Prominent applications include gas separation and capture [24] and selective extraction of H2, He, and O2.…”

DFT Studies on a Metal Oxide@Graphene-Decorated D−π1–π2–A Novel Multi-Junction Light-Harvesting System for Efficient Dye-Sensitized Solar Cell Applications

“…Recently, the atomic and electronic structures of GO decorated with various metals have been studied using DFT computations. 76 Figure 8 shows the optimized structures of GO and metaloxide-decorated graphene. The interaction energy studies revealed that GO and Sb 2 O 3 exhibit an interaction energy value of −236.57 kJ/mol, hence depicting the spontaneity of such an interaction.…”

Recent Advances of Graphene-Based Strategies for Arsenic Remediation

“…DFT calculations pointed out that pristine GO binds strongly to heavy metals, like As and Pb, with binding energy of −4.5 and −4.7 eV, respectively, and weakly to Hg (Panigrahi et al, 2018).…”