Theoretical investigation of novel
materials for chemical looping
ammonia synthesis using DFT
- Design of new compounds with improved properties for efficient and sustainable ammonia production.
- Study the structural, electronic, and thermodynamic properties using the Density Functional Theory (DFT).
- Understand the mechanism of hydrogenation and nitridation reactions to produce ammonia.
Development of innovative catalysts
with improved efficiency for chemical
looping ammonia synthesis (CLAS)
- Synthesis of novel nitrogen carriers with proper catalytic characteristics.
- Structural characterizations and reactions kinetic developments.
- Regenerability and cyclability tests.
CFD modeling and simulation
of chemical looping ammonia
synthesis
- Create a detailed three-dimensional model of the CLAS reactor.
- Analyze the simulation results, considering temperature profiles, concentration distribution, and flow rates.
- Validate the CFD model and optimize operating conditions to improve the CLAS process performance.
