On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene

Abstract The promise of graphene and its derivatives as next generation sensors for real-time detection of toxic heavy metals (HM) requires a clear understanding of behavior of these metals on the graphene surface and response of the graphene to adsorption events. Our calculations herein were focuse...

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Autores principales:	Ivan Shtepliuk, Nuala M. Caffrey, Tihomir Iakimov, Volodymyr Khranovskyy, Igor A. Abrikosov, Rositsa Yakimova
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/b2c242088c9246bf82212b2c5ba19074
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spelling	oai:doaj.org-article:b2c242088c9246bf82212b2c5ba190742021-12-02T16:07:02ZOn the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene10.1038/s41598-017-04339-82045-2322https://doaj.org/article/b2c242088c9246bf82212b2c5ba190742017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-04339-8https://doaj.org/toc/2045-2322Abstract The promise of graphene and its derivatives as next generation sensors for real-time detection of toxic heavy metals (HM) requires a clear understanding of behavior of these metals on the graphene surface and response of the graphene to adsorption events. Our calculations herein were focused on the investigation of the interaction between three HMs, namely Cd, Hg and Pb, with graphene quantum dots (GQDs). We determine binding energies and heights of both neutral and charged HM ions on these GQDs. The results show that the adsorption energy of donor-like physisorbed neutral Pb atoms is larger than that of either Cd or Hg. In contrast to the donor-like behavior of elemental HMs, the chemisorbed charged HM species act as typical acceptors. The energy barriers to migration of the neutral adatoms on GQDs are also estimated. In addition, we show how the substitution of a carbon atom by a HM adatom changes the geometric structure of GQDs and hence their electronic and vibrational properties. UV-visible absorption spectra of HM-adsorbed GQDs vary with the size and shape of the GQD. Based on our results, we suggest a route towards the development of a graphene-based sensing platform for the optical detection of toxic HMs.Ivan ShtepliukNuala M. CaffreyTihomir IakimovVolodymyr KhranovskyyIgor A. AbrikosovRositsa YakimovaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-17 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Ivan Shtepliuk Nuala M. Caffrey Tihomir Iakimov Volodymyr Khranovskyy Igor A. Abrikosov Rositsa Yakimova On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene
description	Abstract The promise of graphene and its derivatives as next generation sensors for real-time detection of toxic heavy metals (HM) requires a clear understanding of behavior of these metals on the graphene surface and response of the graphene to adsorption events. Our calculations herein were focused on the investigation of the interaction between three HMs, namely Cd, Hg and Pb, with graphene quantum dots (GQDs). We determine binding energies and heights of both neutral and charged HM ions on these GQDs. The results show that the adsorption energy of donor-like physisorbed neutral Pb atoms is larger than that of either Cd or Hg. In contrast to the donor-like behavior of elemental HMs, the chemisorbed charged HM species act as typical acceptors. The energy barriers to migration of the neutral adatoms on GQDs are also estimated. In addition, we show how the substitution of a carbon atom by a HM adatom changes the geometric structure of GQDs and hence their electronic and vibrational properties. UV-visible absorption spectra of HM-adsorbed GQDs vary with the size and shape of the GQD. Based on our results, we suggest a route towards the development of a graphene-based sensing platform for the optical detection of toxic HMs.
format	article
author	Ivan Shtepliuk Nuala M. Caffrey Tihomir Iakimov Volodymyr Khranovskyy Igor A. Abrikosov Rositsa Yakimova
author_facet	Ivan Shtepliuk Nuala M. Caffrey Tihomir Iakimov Volodymyr Khranovskyy Igor A. Abrikosov Rositsa Yakimova
author_sort	Ivan Shtepliuk
title	On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene
title_short	On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene
title_full	On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene
title_fullStr	On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene
title_full_unstemmed	On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene
title_sort	on the interaction of toxic heavy metals (cd, hg, pb) with graphene quantum dots and infinite graphene
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/b2c242088c9246bf82212b2c5ba19074
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On the interaction of toxic Heavy Metals (Cd, Hg, Pb) with graphene quantum dots and infinite graphene

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