Understanding the lithium surface behavior to control lithium dendrite formation –A DFT study

Sirigiri, Nanditha (2017) Understanding the lithium surface behavior to control lithium dendrite formation –A DFT study. Masters thesis, Indian Insitute of Technology Hyderabad.

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Abstract

The main focus of this research is on understanding the dendrite formation on the lithium surface and the behavior of the surface accordingly based on detailed Density functional theory in Lithium v air batteries. Lithium - air batteries have far higher theore tical energy density than lithium - ion batteries, which have the highest power density of conventional battery systems at present. Their theoretical energy density is comparable to energy density of fos sil fuels. However , the practical prospect of Lithium a ir batteries for adequate application is clouded by unresolved issues of lithium dendrite formation and cathode electrochemistry. Though a novel technology, it has many complications and still commercially unstable due to blockage in anode and cathode, st ability loss, effect of pore size etc. Main limitation is ‘dendrite formation’ and ‘specific capacity of cathode materials’. The dendrite formation leads to surface degradation, electrolyte decomposition and short circuits. Previous research works tried to improve the situation but not much impressive results were obtained. After an avid study on these energy storage system, I started understanding this complex environment by studying the main fundamental basics (DFT), modelling to understand basic metalli c properties with energies and their contribution to dendrite growth, influence of surface chemistry etc. Majority of the present work is on understanding the basis of dendrite formation, which results in the uneven current distribution at the metal - electrolyte interface upon many cycles of charge - discharge process. As experimentation on the study of Li anode surface at a microscopic level is complicated, atomic modeling is opted to study the microscopic st ructures and dendrite formation . The strength of bonding between lithium atoms and the in fluence of surface chemistry on the dendrite growth is analyzed.

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IITH Creators:
IITH CreatorsORCiD
Item Type: Thesis (Masters)
Uncontrolled Keywords: electrochemistry, electrochemical energy storage system, lithium-air battery, density functional theory, modeling and simulation, materials studio, dendrite formation, TD904
Subjects: Chemistry > Electrochemistry
Divisions: Department of Chemical Engineering
Depositing User: Team Library
Date Deposited: 17 Jul 2017 04:53
Last Modified: 17 Jul 2017 04:53
URI: http://raiith.iith.ac.in/id/eprint/3383
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