On the D 2 /H 2 Adsorption Selectivity of Sodium Decorated Polycyclic Aromatic Hydrocarbons. I. Accurate Modeling Approaches and Low Pressure Selectivity

Key Points

• This research aims to explore efficient methods to separate deuterium and protium isotopes through adsorption.
• Theoretically investigated equilibrium adsorption on sodium-decorated polycyclic aromatic hydrocarbons.
• Utilized accurate modeling approaches to calculate adsorption selectivity.
• Achieved enhanced adsorption selectivity for deuterium compared to protium.
• Identified optimal conditions for sodium decoration leading to improved separation efficiency.