Adsorption of 3-picrylamino-1,2,4-triazole on C60 surface as a green fuel: DFT studies

Abstract

In this study, the adsorption of 3-picrylamino-1,2,4-triazole (PATO) On the surface of fullerene (C₆₀) was evaluated by density functional theory using, Becke, three-parameter and Lee-Yang-Parr (B3LYP). PATO as a green fuel, is such a green material and environmental friendly, because after combustion it produces excessive amounts of N₂ gas. Due to the importance of these materials in protecting environmental pollution as well as protecting fossil fuel reserves, it is necessary to research in this field. For this purpose, the structures of PATO, C₆₀, and the PATO-C₆₀ complexes were optimized geometrically. Then, IR and Frontier molecular orbital calculations were performed on them. The calculated energies: Gibbs free energy changes (ΔG_ad) and adsorption enthalpy changes (ΔH_ad) revealed that the adsorption process of PATO-C₆₀complexes are experimentally feasible, spontaneous and exothermic. The specific heat capacity values (C_V) showed the heat sensitivity has reduced significantly in the PATO-C₆₀ complexes. The N‒O and C‒N bond lengths and the density values demonstrated that PATO-C₆₀ complexes have higher explosive velocity and blasting pressure in comparison to the pure blasting materials without C₆₀. The Frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential and charge capacity were also studied.