Carbon Nanocone as a Potential Adsorbent and Sensor for the Removal and Detection of Ciprofloxacin: DFT Studies

Abrahi Vahed, Saeid; Hemmati Tirabadi, Fatemeh

doi:10.22034/ijnc.2023.706140

Carbon Nanocone as a Potential Adsorbent and Sensor for the Removal and Detection of Ciprofloxacin: DFT Studies

Document Type : Research Paper

Authors

Saeid Abrahi Vahed ¹

Fatemeh Hemmati Tirabadi ²^{, 3}

¹ Young Researchers and Elite Club, Tehran Medical sciences, Islamic Azad university, Tehran, Iran

² Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran

³ Research Center for New Technologies in Chemistry and Related Sciences, Yadegar-e-Imam Khomeini (RAH) Shahre Rey Branch, Islamic Azad University, Tehran, Iran

https://doi.org/10.22034/ijnc.2023.706140

Abstract

The removal and detection of ciprofloxacin (CPX) as an emerging environmental contaminant and a medicine are of great importance. In this respect, the performance of carbon nanocone (CNC) as a sensing material and an adsorbent for CPX was investigated by infrared-red (IR), frontier molecular orbital (FMO), and natural bond orbital (NBO) computations. The calculated adsorption energies, Gibbs free energy changes, enthalpy changes, and thermodynamic constants showed that CPX interaction with CNC was experimentally feasible, exothermic, and spontaneous. The NBO results indicated that CPX interaction with CNC was physisorption and no bond was created among the adsorbent and adsorbate. Moreover, findings on the effect of the temperature indicated that the adsorption process was more favorable at lower temperatures. The computed bandgap values showed that when CPX was adsorbed on the surface of CNC, the bandgap of CNC experienced a sharp decline (-26%) from 6.880 to 5.040 (eV). Hence, this nanostructure is a suitable sensing material for the development of novel electrochemical sensors for the determination of CPX.

Keywords

Ciprofloxacin

Carbon nanocone

Density Functional Theory

Adsorption

Sensor

Subjects

Computational Chemistry

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