TY - JOUR
T1 - Efficient Adsorption Characteristics of Pristine and Silver-Doped Graphene Oxide Towards Contaminants
T2 - A Potential Membrane Material for Water Purification?
AU - Panigrahi, Puspamitra
AU - Dhinakaran, Ashok Kumar
AU - Sekar, Yuvaraj
AU - Ahuja, Rajeev
AU - Hussain, Tanveer
PY - 2018/9/5
Y1 - 2018/9/5
N2 - 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.
AB - 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.
KW - adsorption
KW - functionalization
KW - graphene oxide
KW - monolayers
KW - water filtration
UR - http://www.scopus.com/inward/record.url?scp=85052754982&partnerID=8YFLogxK
U2 - 10.1002/cphc.201800223
DO - 10.1002/cphc.201800223
M3 - Article
C2 - 29770540
AN - SCOPUS:85052754982
VL - 19
SP - 2250
EP - 2257
JO - ChemPhysChem: a European journal of chemical physics and physical chemistry
JF - ChemPhysChem: a European journal of chemical physics and physical chemistry
SN - 1439-4235
IS - 17
ER -