From Molecular Property to Catalytic Mechanism: A DFT Study on the Formation of High-Density cis-syn-cis-Perhydrophenanthrene

Key Points

• This research aims to evaluate the formation and catalysis of high-density fuels, specifically perhydrophenanthrene.
• Utilizes Density Functional Theory (DFT) simulations to assess molecular properties.
• Focuses on the formation mechanisms of high-density perhydrophenanthrene.
• Investigates the catalytic process associated with the polycyclic structure.
• Identifies the catalytic mechanism critical for perhydrophenanthrene formation.
• Demonstrates the fuel's potential impact on aerospace propulsion technologies.