Efficient Adsorption Characteristics of Pristine and Silver-Doped Graphene Oxide Towards Contaminants: A Potential Membrane Material for Water Purification?
Puspamitra PanigrahiAshok Kumar DhinakaranYuvaraj SekarRajeev AhujaTanveer HussainPublished in: Chemphyschem : a European journal of chemical physics and physical chemistry (2018)
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.
Keyphrases
- density functional theory
- heavy metals
- quantum dots
- molecular dynamics
- risk assessment
- highly efficient
- visible light
- cell wall
- health risk assessment
- health risk
- gold nanoparticles
- drinking water
- human health
- sewage sludge
- amino acid
- silver nanoparticles
- genome wide
- walled carbon nanotubes
- mass spectrometry
- gene expression
- liquid chromatography
- biofilm formation
- transcription factor
- dna binding
- atomic force microscopy
- binding protein
- tandem mass spectrometry
- solid phase extraction