Catalytic engineering of transition metal (TM: Ni, Pd, Pt)-coordinated Ge-doped graphitic carbon nitride (Ge@g-c3n4) nanostructures for petroleum hydrocarbon separation: An outlook from theoretical calculations

Abstract

The extraction, processing, and utilization of petroleum often results in the release of diverse hydrocarbon pollutants into the environment, leading to severe ecological and health implications. Herein, the adsorption and separation of ethane (EAN), ethene (EEN), ethyne (EYN), and benzene (BZN) fractions of paraffin, olefin, acetylene, and aromatic petroleum hydrocarbons were investigated via the catalytically engineered nickel group transition metals; nickel (Ni), palladium (Pd), and platinum (Pt). These transition metals were coordinated on Germanium-doped graphitic carbon nitride (Ge@g-C3N4) nanostructures, and the behavior of the systems was studied through Kohn–Sham density functional theory (KS-DFT) with the B3LYP–D3(BJ)/Def2-SVP computational method. The adsorption of petroleum hydrocarbons decreased in the order Ge_Ni@C3N4 > Ge_Pd@C3N4 > Ge_Pt@C3N4>Ge_Pt@C3N4. These results showed that the coordination of Ni, Pd, and Pt within Ge@C3N4 improved the separation of petroleum hydrocarbons.

Keywords

• Catalysis
• Nanomaterials
• DFT
• Paraffin
• Olefin
• Acetylene