Fullerene (C20) as a Sensor and Adsorbent for Aflatoxin M1: DFT Studies

Khalaj Zeighami, Nastaran; Abdolkhani, Dorna

doi:10.22034/ijnc.2024.715907

Fullerene (C20) as a Sensor and Adsorbent for Aflatoxin M1: DFT Studies

Document Type : Research Paper

Authors

Nastaran Khalaj Zeighami ¹

Dorna Abdolkhani ²

¹ Department of Food Science and Technology, Islamic Azad University, Science and Research Branch, Tehran, Iran.

² Depatment of Food Sciences and Industries, Biotechnology Orientation, Islamic Azad University Yasouj Branch, Yasouj,Iran.

https://doi.org/10.22034/ijnc.2024.715907

Abstract

The investigation into the function of the smallest fullerene (C₂₀) as a sensor and adsorbent for the detection and removal of aflatoxinM1 is a significant contribution to the field of chemical sensing and environmental remediation. The use of DFT simulations to scrutinize the interaction process between C₂₀ and aflatoxinM1 provides valuable insights into the potential applications of fullerene in addressing aflatoxin contamination. The negative adsorption energies observed in the study indicate that the interaction between C₂₀ and aflatoxinM1 is thermodynamically favorable, suggesting that the adsorption process is experimentally feasible. Furthermore, the calculated ∆H_ad and ∆G_ad values demonstrate that the adsorption procedure is exothermic and spontaneous, indicating that C₂₀ has the capability to effectively adsorb aflatoxinM1 from its surroundings. The high values of thermodynamic equilibrium constants further support the notion that the adsorption process is one-sided and non-equilibrium, emphasizing the potential for C20 to selectively capture aflatoxinM1 molecules. This selectivity is crucial in practical applications, particularly in the development of efficient adsorbents for the removal of aflatoxinM1 from contaminated environments. The analysis of frontier molecular orbital (FMO) parameters also provides valuable information regarding the electronic properties of C₂₀ and its interaction with aflatoxinM1. The significant decline in the bandgap of C₂₀ upon adsorption of aflatoxinM1 indicates a substantial modification in its electronic structure, which can be exploited for electrochemical detection purposes. This finding suggests that C₂₀ has the potential to be utilized as a sensing platform for the detection of aflatoxinM1, offering a promising avenue for the development of sensitive and selective detection methods.

Keywords

Density functional theory

Adsorption

Sensor

Aflatoxin M1

Subjects

Computational Chemistry

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