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Efficient Adsorption Characteristics of Pristine and Silver-Doped Graphene Oxide Towards Contaminants: A Potential Membrane Material for Water Purification?
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden.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-VCH Verlag , 2018. Vol. 19, no 17, p. 2250-2257
Keywords [en]
adsorption, functionalization, graphene oxide, monolayers, water filtration
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-236703DOI: 10.1002/cphc.201800223ISI: 000443680500019PubMedID: 29770540Scopus ID: 2-s2.0-85052754982OAI: oai:DiVA.org:kth-236703DiVA, id: diva2:1262448
Funder
Swedish Research CouncilCarl Tryggers foundation
Note

Export Date: 22 October 2018; Article; CODEN: CPCHF; Correspondence Address: Panigrahi, P.; Clean Energy and Nano Convergence Centre, Hindustan Institute of Science and TechnologyIndia; email: akshaymitra@gmail.com; Funding details: NCI, National Computational Infrastructure; Funding details: VR, Vetenskapsrådet; Funding details: Carl Tryggers Stiftelse för Vetenskaplig Forskning; Funding details: ANU, Australian National University; Funding text: We are indebted to the CENCON, Swedish Research Council (VR), Carl Tryggers Stiftelse för Vetenskaplig Forskning for financial support. The SNIC and UPPMAX are also acknowledged for provided computing time. We are thankful to UQ for providing the financial support and the resources at NCI National Facility systems at the Australian National University through National Computational Merit Allocation Scheme supported by the Australian Government and the University of Queensland Research Computing Centre.

Available from: 2018-11-12 Created: 2018-11-12 Last updated: 2020-03-09Bibliographically approved

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Ahuja, Rajeev

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