Abstract

The paper studies the stability of unconventional stoichiometric Na₂Cl crystals on graphene/rGO under ambient conditions. Using DFT (VASP and CP₂K with PBE), it proposes a Surface Delocalization-Induced Electron Trap (SDIET) mechanism in which valence electrons delocalize into graphene’s aromatic π system, reducing reactivity and promoting oxidation resistance. The calculations show oxygen adsorption, limited local structural distortion, and an activation barrier for oxygen infiltration/oxidation. Experimentally, Na₂Cl crystals on rGO are reported to remain nearly intact after prolonged exposure to pure oxygen for 9 days.

Abstract

The paper studies the stability of unconventional stoichiometric Na₂Cl crystals on graphene/rGO under ambient conditions. Using DFT (VASP and CP₂K with PBE), it proposes a Surface Delocalization-Induced Electron Trap (SDIET) mechanism in which valence electrons delocalize into graphene’s aromatic π system, reducing reactivity and promoting oxidation resistance. The calculations show oxygen adsorption, limited local structural distortion, and an activation barrier for oxygen infiltration/oxidation. Experimentally, Na₂Cl crystals on rGO are reported to remain nearly intact after prolonged exposure to pure oxygen for 9 days.

Abstract

The paper studies the stability of unconventional stoichiometric Na₂Cl crystals on graphene/rGO under ambient conditions. Using DFT (VASP and CP₂K with PBE), it proposes a Surface Delocalization-Induced Electron Trap (SDIET) mechanism in which valence electrons delocalize into graphene’s aromatic π system, reducing reactivity and promoting oxidation resistance. The calculations show oxygen adsorption, limited local structural distortion, and an activation barrier for oxygen infiltration/oxidation. Experimentally, Na₂Cl crystals on rGO are reported to remain nearly intact after prolonged exposure to pure oxygen for 9 days.

Abstract

The paper studies the stability of unconventional stoichiometric Na₂Cl crystals on graphene/rGO under ambient conditions. Using DFT (VASP and CP₂K with PBE), it proposes a Surface Delocalization-Induced Electron Trap (SDIET) mechanism in which valence electrons delocalize into graphene’s aromatic π system, reducing reactivity and promoting oxidation resistance. The calculations show oxygen adsorption, limited local structural distortion, and an activation barrier for oxygen infiltration/oxidation. Experimentally, Na₂Cl crystals on rGO are reported to remain nearly intact after prolonged exposure to pure oxygen for 9 days.