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

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. Pure Water: DFT calculations have found silver (Ag)‐doped graphene oxide (GO) monolayers as efficient water filtration material. Several dopants were considered to functionalize GO, which could not bind various water contaminants in its pure form. Only Ag was found to form metal clusters uniformly distribution over GO. The GO−Ag monolayers binds water contaminants like arsenic, lead, histidine, phenylalanine, and tyrosine.