Dissertation
FIRST PRINCIPLE DENSITY FUNCTIONAL THEORY CALCULATION FOR PROTEIN BASED MATERIALS IN THE APPLICATION OF LITHIUM ION BATTERY
Washington State University
Doctor of Philosophy (PhD), Washington State University
07/2024
DOI:
https://doi.org/10.7273/000007112
Abstract
Chargeable lithium-ion battery has been tremendously important in current society, spanning from electronic vehicles, electronic devices, and large-scale power grids etc. First-principle density functional theory can help with identifying fundamental mechanisms like lithium transport, ion interactions, molecule binding, thus facilitating the nano-scale design of the materials in lithium-ion battery. Previously, tremendous effort has been put into improving electronic performance of traditional polymer based materials, which is a potential candidate for solid electrolyte. In comparison, protein based materials harness some natural properties which is essential in designing lithium ion transport and alleviating problems that prohibit long cycling performance. In this work, density functional theory method was applied thoroughly to study lithium ion transport mechanism in protein-based materials, designing efficient ionic transport
pathways, utilizing amnio acids materials to elongate cycling life through lithium polysulfide anchoring, solid electrolyte interface formation etc.
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Details
- Title
- FIRST PRINCIPLE DENSITY FUNCTIONAL THEORY CALCULATION FOR PROTEIN BASED MATERIALS IN THE APPLICATION OF LITHIUM ION BATTERY
- Creators
- Chunhua Ying
- Contributors
- Jin Liu (Chair)Prashanta Dutta (Committee Member)Katie Zhong (Committee Member)
- Awarding Institution
- Washington State University
- Academic Unit
- School of Mechanical and Materials Engineering
- Theses and Dissertations
- Doctor of Philosophy (PhD), Washington State University
- Publisher
- Washington State University
- Number of pages
- 103
- Identifiers
- 99901152540701842
- Language
- English
- Resource Type
- Dissertation