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

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 (ΔGad) and adsorption enthalpy changes (ΔHad) revealed that the adsorption process of PATO-C60 complexes are experimentally feasible, spontaneous and exothermic. The specific heat capacity values (CV) 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.