Lithiated organic electrode material : Theoretical characterization of structure and electronic band structure

This research analyzes the possibility of using lithiated benzenedipropiolate, an organic material, as a replacement for today’s anode materials in lithium batteries. To theoretically analyze the electronic band structure and characterize the structure of the molecule this study used a super compute...

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Main Author: Gabro, David
Format: Others
Language:English
Published: Uppsala universitet, Materialteori 2016
Online Access:http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-298419
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spelling ndltd-UPSALLA1-oai-DiVA.org-uu-2984192016-07-05T05:08:25ZLithiated organic electrode material : Theoretical characterization of structure and electronic band structureengGabro, DavidUppsala universitet, Materialteori2016This research analyzes the possibility of using lithiated benzenedipropiolate, an organic material, as a replacement for today’s anode materials in lithium batteries. To theoretically analyze the electronic band structure and characterize the structure of the molecule this study used a super computer located in Linköping, Sweden. Because this material has yet been fully analyzed i.e. a risk exist in creating the crystal. Since not much is known about this molecule it was decided to only analyze this molecule theoretically. The program SIESTA was used to do periodic Born-Oppenheimer molecular dynamics calculations to relax the molecules. The crystal for this molecule has almost the double of free energy per volume compared to the other probable systems in this report. The crystal has a “all syn catemer” structure in three dimensions with one lithium atom interacting with four oxygen atoms. The number of lithium atoms added to see the limit for explosion of the battery is still unclear since no big difference in the volume, free energy, fermi energy or distance between atoms (with the exception of one oxygen atom in one case) has been detected when adding 12 lithium atoms per molecule to the crystal. Student thesisinfo:eu-repo/semantics/bachelorThesistexthttp://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-298419UPTEC F, 1401-5757 ; 16025application/pdfinfo:eu-repo/semantics/openAccess
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language English
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description This research analyzes the possibility of using lithiated benzenedipropiolate, an organic material, as a replacement for today’s anode materials in lithium batteries. To theoretically analyze the electronic band structure and characterize the structure of the molecule this study used a super computer located in Linköping, Sweden. Because this material has yet been fully analyzed i.e. a risk exist in creating the crystal. Since not much is known about this molecule it was decided to only analyze this molecule theoretically. The program SIESTA was used to do periodic Born-Oppenheimer molecular dynamics calculations to relax the molecules. The crystal for this molecule has almost the double of free energy per volume compared to the other probable systems in this report. The crystal has a “all syn catemer” structure in three dimensions with one lithium atom interacting with four oxygen atoms. The number of lithium atoms added to see the limit for explosion of the battery is still unclear since no big difference in the volume, free energy, fermi energy or distance between atoms (with the exception of one oxygen atom in one case) has been detected when adding 12 lithium atoms per molecule to the crystal.
author Gabro, David
spellingShingle Gabro, David
Lithiated organic electrode material : Theoretical characterization of structure and electronic band structure
author_facet Gabro, David
author_sort Gabro, David
title Lithiated organic electrode material : Theoretical characterization of structure and electronic band structure
title_short Lithiated organic electrode material : Theoretical characterization of structure and electronic band structure
title_full Lithiated organic electrode material : Theoretical characterization of structure and electronic band structure
title_fullStr Lithiated organic electrode material : Theoretical characterization of structure and electronic band structure
title_full_unstemmed Lithiated organic electrode material : Theoretical characterization of structure and electronic band structure
title_sort lithiated organic electrode material : theoretical characterization of structure and electronic band structure
publisher Uppsala universitet, Materialteori
publishDate 2016
url http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-298419
work_keys_str_mv AT gabrodavid lithiatedorganicelectrodematerialtheoreticalcharacterizationofstructureandelectronicbandstructure
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