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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Dendrite suppression during electrodeposition on lithium metal through molecular level design

Lekberg, Lukas January 2022 (has links)
Här undersöks en strategi som behandlar dendrittillväxt på en solid litiumanod i ett litiumbatteri. Med hjälp av täthetfunktionalsteori adsorberades fyra flytande kristaller på litiumytan vilket ledde till en gränsskiktsstabilisering. Denna stabilisering har i en tidigare rapport länkats till dendrittillväxt i en fasfältsmodell. Fasfältsmodellen replikerades ej i denna rapport utan det ses som ett eventuellt nästa steg. Molekylerna interagerade starkt med ytan och de beräknade adsorptionsenergierna hade stor inverkan på litiumytans gränsskiktsenergi. De flytande kristallernas fas simulerades också, vilken hade en beräknad kohesivenergi i samma storleksordning som flytande vatten. Denna energi var lägre än adsorptionsenergierna, vilket tyder på att det finns en drivkraft för molekylerna att interagera med ytan. Vidare så undersöktes redoxstabiliteten hos molekylerna, där det visade sig att två av molekylerna hade LUMO-energier under Ferminivån hos litium. Dessa molekyler är således inte stabila nära litiumytan, utan kommer eventuellt ta del i elektrokemiska reaktioner. Slutligen så undersöktes diffusionsbarriären hos adsorberade litiumatomer. Här jämfördes barriären mellan fall då molekyler var adsorberade och inte, och det visade sig att med adsorberade molekyler så är diffusionsbarriären högre. / A strategy to suppress the growth of dendrites on solid state lithium anodes was investigated. Using density functional theory, four liquid crystal molecules were adsorbed on a solid lithium surface leading to an interfacial stabilization. This stabilization has earlier been used as a descriptor in a phase-field model which investigated dendrite suppression. The replication of this phase-field model was out of the scope of this thesis and left as future work. The LC molecules interacted strongly with the surface, and the calculated adsorption energies had an considerable impact on the interfacial energies of the lithium surface. A liquid crystal phase was also simulated, with a cohesive energy of the same magnitude as liquid water. This energy was lower than the adsorption energies, indicating that there is a driving force for the LC molcules to adsorb to the surface. Furthermore, the redox stability of the molecules in the proximity of the lithium surface was investigated, where two of them had LUMO energies below the Fermi level of lithium. Those two molecules were thus not considered sufficiently stable to not take part in any electrochemical reactions with solid lithium. Finally, the surface diffusion barrier of adsorbed lithium atoms was investigated. The barrier with and without the liquid crystals adsorbed to the surface was compared, which showed that the diffusion barrier was even higher with the molecules adsorbed.

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