Beräkningar av bindningsenergier mellan grafenoxid och vattenföroreningar med Density Functional Theory: En inledande studie för utvärdering av grafenoxid som vattenrenare

Examensarbete för kandidatexamen

Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.12380/232741
Download file(s):
File Description SizeFormat 
232741.pdfFulltext2.51 MBAdobe PDFView/Open
Type: Examensarbete för kandidatexamen
Bachelor Thesis
Title: Beräkningar av bindningsenergier mellan grafenoxid och vattenföroreningar med Density Functional Theory: En inledande studie för utvärdering av grafenoxid som vattenrenare
Authors: Barker, David
Fors, Angelica
Lindgren, Emelie
Olesund, Axel
Abstract: Access to clean water is a necessity for humans, but despite today's advanced treatment of drinking water there are still many harmful molecules left when the water is to be used. Current water purifying methods are insufficent and thus, there is need for more research in the area. This study therefore examines if graphene oxide could be used to remove perfluorinated substances and trihalomethanes from drinking water. The study has been carried out using quantum mechanical calculations to examine the binding energies between the harmful molecules and graphene oxide. The calculations are based on Density Functional Theory which numerically calculates the energy of an atomic scale system. The study's results are entirely based on calculations done by software designed for that purpose and could be the basis for further research in the area. The results indicate that the absolute value of the binding energies between graphene oxide and the investigated molecules are in the range of 400-1200 meV. These binding energies are similar to the binding energies from other studies where adsorption onto graphene oxide has been investigated, indicating that graphene oxide has the potential to separate the molecules of interest from the water. Significant contribution to the binding energies comes from hydrogen bonding which occurs between the graphene oxide's functional groups and the hydrogen and fluorine atoms of the molecules. To verify that graphene oxide can actually be used as a water purifier it is necessary to perform calculations that include a water environment and to carry out experimental measurements.
Keywords: Livsvetenskaper;Materialvetenskap;Nanovetenskap och nanoteknik;Grundläggande vetenskaper;Hållbar utveckling;Kemisk fysik;Den kondenserade materiens fysik;Beräkningsfysik;Fysikalisk kemi;Vattenbehandling;Nanoteknik;Life Science;Materials Science;Nanoscience & Nanotechnology;Basic Sciences;Sustainable Development;Chemical physics;Condensed Matter Physics;Computational physics;Physical Chemistry;Water Treatment;Nano Technology
Issue Date: 2015
Publisher: Chalmers tekniska högskola / Institutionen för mikroteknologi och nanovetenskap
Chalmers University of Technology / Department of Microtechnology and Nanoscience
URI: https://hdl.handle.net/20.500.12380/232741
Collection:Examensarbeten för kandidatexamen // Bachelor Theses



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.