Date of Award

January 2023

Document Type


Degree Name

Master of Science (MS)


Energy Engineering

First Advisor

Olusegun S. Tomomewo

Second Advisor

Omotayo A. Salawu


The pursuit of effective energy storage solutions, essential for the progress of renewable integration, electric cars, and grid-scale applications, has resulted in the popularity of lithium-ionbatteries. However, the high cost and environmental concerns associated with cobalt, a key component in the cathode, limits widespread adoption. Therefore, to address these issues whilst also increasing the capacity of current technologies, research has gone into the development of Nickel (Ni)-rich and Co-poor or Co-free materials for lithium-ion battery applications; however, the impacts of lower cobalt levels in these materials are not fully understood. This study investigates the impact of low cobalt doping levels (10 mol%) on lithium nickel oxide (LiNiO2) using density functional theory calculations. The study reveals that 10 mol% cobalt levels do not compromise the structural integrity of LiNiO2, indicating its potential as a cost-effective alternative. The 10 mol% cobalt doping also reduces average bond lengths and enhances antisite mitigation properties, crucial for structural stability. Lithium vacancy formation decreases due to the dopant, suggesting improved electrochemical properties in the doped structure; however, lower energy for oxygen vacancy formation reveals that oxygen losses will not be prevented. 10 mol% cobalt also does not mitigate antisite formation during synthesis, but it reduces oxygen loss. A lower energy barrier in the 10 mol% Co-doped structure compared to pristine LiNiO2 was observed, indicating enhanced performance. In summary, this research underscores the benefits of low cobalt doping in nickel-rich systems, offering promising insights for the development of resilient and sustainable energy storage solutions.