Investigation of the Catalytic Role of Metal-Organic Frameworks (MOFs) Based on Nickel Foam in Improving the Cathode of Lithium-Oxygen Batteries an‎d Its Application in Hydrogen Evolution

5/6/2026 12:00:00 AM

The increasing consumption of fossil fuels has raised serious environmental concerns. Consequently, various renewable energy sources have been introduced as alternatives to these fuels. Among these options, the expansion of rechargeable battery usage can be highlighted. In this regard, lithium-ion batteries have attracted considerable attention in various fields; however, some of their challenges, such as low energy density, hinder their broader adoption. Therefore, there is a need to introduce new batteries, such as lithium-air batteries. Due to their economic advantages an‎d increased energy density, lithium-air batteries are considered a favorable option, an‎d extensive research is underway in this area. To improve the performance of these types of batteries, various electrode materials an‎d current collectors have been utilized. In this thesis, the role of different electrode materials centered around Metal-Organic Frameworks (MOFs) is eva‎luated, with a focus on Nickel foam’s three-dimensional metallic structure. Following this, inspired by the advantages of the electrochemical synthesis method, various strategies including CV, CA, an‎d LSV were employed for the electrosynthesis of NiBTC MOF, with the LSV method yielding the best results for synthesizing a thin layer of this material on a nickel foam substrate while preserving its 3D structure. Additionally, through the Hydrogen Evolution Reaction (HER) process an‎d optimization of the parameters involved, voltage ranges from 0 to 3 V an‎d a scan rate of 2 mV/s yielded the best results. Subsequently, using Molecular Dynamics (MD) simulation, the structure of two types of cathode materials, NiBTC an‎d CuBTC, was designed, an‎d the pathways for Oxygen Reduction Reactions (ORR) were identified. The results demonstrated that NiBTC, in comparison to CuBTC, generates more stable reactions an‎d better reversibility. In the final step of the thesis, battery capacity tests were conducted with the NiBTC cathode material an‎d pure nickel foam, an‎d to enhance the results, nitrogen an‎d sulfur co-doped graphene quantum dots (S,N-GQDs) were also synthesized an‎d deposited using electrochemical methods on the aforementioned cathode material. It is noteworthy that the electrodes were binder-free materials. The overall results showed an specific capacity of 398 mAh/g with 0.3 mA/cm2 as current density an‎d improvement in cycle stability an‎d a coulombic efficiency of 76%.

باتري ليتيم-هوا , فوم نيكل , چارچوب فلز-آلي , نقاط كوانتومي گرافن , شبيه‌سازي ديناميك مولكولي , باتري ليتيم اكسيژن

Lithium-air battery , Nickel foam , Metal-organic framework , Graphene quantum dots , Molecular dynamics simulation , Lithium-oxygen battery

Ali Sadeghi

Ali Ghaffarinejad