Date of Award
2024-08-01
Degree Name
Master of Science
Department
Physics
Advisor(s)
Eunja Kim
Abstract
Sodium-ion batteries have been a source of interest since the 1980's. In 1991, lithium-ion batteries became commercialized and gained popularity, which left studies on sodium-ion batteries behind until recently. The compound Na2Ni2TeO6 shows promise and was the principal material studied in this investigation. The goal of this project was to develop sodium-containing novel layered honeycomb oxides for battery cathodes. Density functional theory calculations for three different sodium sites (i.e., Na1, Na2, and Na3) in Na2Ni2TeO6 were conducted. Our results indicate that Na atoms in the Na1 site are energetically more favorable than the ones either in Na2 or in Na3 sites. This finding agrees well with the measured XRD data. Chemical tuning was performed to introduce defects to the structure including introducing cobalt and reducing the concentration of sodium. Results indicate AFM cobalt-doped structures are energetically favorable. The sodium-deficient structures show linearity with decreasing sodium concentration.
Language
en
Provenance
Received from ProQuest
Copyright Date
2024-08-01
File Size
35 p.
File Format
application/pdf
Rights Holder
Daisy Jennifer Lopez
Recommended Citation
Lopez, Daisy Jennifer, "Computational Investigation of Layered N_((2-x) ) Ni_((2-y) ) Co_y TeO_6 (x = 0.0 - 0.5, y = 0.1 - 0.25) For Sodium-Ion Battery Cathodes" (2024). Open Access Theses & Dissertations. 4189.
https://scholarworks.utep.edu/open_etd/4189