A Computational Study on 3-Picrylamino-1,2,4-triazole Adsorption on the Surface of Carbon Nanocone

Subject Areas : The Application of Chemistry in Environment

Mohammad Reza Jalali Sarvestani ¹ , Roya Ahmadi ²

1 - Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
2 - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran

Received: 2023-09-02 Accepted : 2023-12-07 Published : 2023-11-22

Keywords: 2, 3-Picrylamino-1, 4-triazole"Carbon nanocone" Density functional theory" Natural bond orbital (NBO)" Adsorption",

Abstract :

In this study, 3-Picrylamino-1,2,4-triazole interaction with carbon nanocone dots was evaluated by infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed 3-Picrylamino-1,2,4-triazole adsorption on the surface of carbon nanocone is exothermic, spontaneous and experimentally feasible. Structural parameters including the energy of HOMO and LUMO orbitals, bandgap, electrophilicity, chemical potential, chemical hardness, density and zero-point energy were also calculated and discussed. The remarkable decrease in bandgap after the 3-Picrylamino-1,2,4-triazole adsorption on the surface of carbon nanocone demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and carbon nanocone can be used for construction of new electrochemical sensor in order to 3-Picrylamino-1,2,4-triazole detection and quantitation. In addition, this phenomenon showed 3-Picrylamino-1,2,4-triazole complexes with carbon nanocone can be a more powerful energetic substance than the pure 3-Picrylamino-1,2,4-triazole molecule without the nanostructure.