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Efficient Adsorption Characteristics of Pristine and Silver-Doped Graphene Oxide Towards Contaminants: A Potential Membrane Material for Water Purification?
Hindustan Inst Sci & Technol, Clean Energy & Nano Convergence Ctr, Madras 603103, Tamil Nadu, India.
Hindustan Inst Sci & Technol, Clean Energy & Nano Convergence Ctr, Madras 603103, Tamil Nadu, India.
Hindustan Inst Sci & Technol, Clean Energy & Nano Convergence Ctr, Madras 603103, Tamil Nadu, India.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Appl Mat Phys, Dept Mat & Engn, S-10044 Stockholm, Sweden. (Condensed Matter Theory Group)ORCID iD: 0000-0003-1231-9994
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2018 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 19, no 17, p. 2250-2257Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH , 2018. Vol. 19, no 17, p. 2250-2257
Keywords [en]
adsorption, functionalization, graphene oxide, monolayers, water filtration
National Category
Condensed Matter Physics Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-364243DOI: 10.1002/cphc.201800223ISI: 000443680500019PubMedID: 29770540OAI: oai:DiVA.org:uu-364243DiVA, id: diva2:1259224
Funder
Swedish Research CouncilCarl Tryggers foundation Available from: 2018-10-29 Created: 2018-10-29 Last updated: 2018-10-29Bibliographically approved

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Ahuja, Rajeev

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