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Research Articles

DFT analysis on the adsorption of melamine in Ga12-N12/P12 nanocages: solvent effects, SERS analysis, reactivity properties

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Pages 8844-8855 | Received 13 Jul 2022, Accepted 14 Oct 2022, Published online: 27 Oct 2022
 

Abstract

Due to its negative effects on people, melamine contamination in food products are detected and filtered. Amongst several sensory schemes for the screening of melamine poisoning, one of the most promising techniques is the use of nanomaterial based sensing for real time applicability in industries. In the current work, we have looked into the way melamine binds to Ga12-N12/P12 nanocages. Surface-enhanced Raman scattering (SERS), a successful spectroscopic technique is used to monitor melamine. Density functional theoretical (DFT) computations were used to study the sensing properties of melamine (Me) with Ga12-N12/P12 nanocages. Reactivity and Mulliken charge analyses show charge transfer from melamine to nanocage. Me-Ga12-N12 and Me-Ga12P12 clusters have adsorption energies of −47.54 and −33.12 kcal/mol, respectively. All nanocage-Me systems have a significant increase in polarizability. The electron densities revealed non-covalent interactions in the adsorbed systems. All adsorption energies in aqueous media are negative, indicating an attractive and exothermic reaction, with maximum value in water for Me-Ga12N12 and in acetone for Me-Ga12P12. Evidence of SERS is observed due to the enhancement of different vibrational modes.

Communicated by Ramaswamy H. Sarma

Acknowledgments

The authors express their gratitude to Princess Nourah Bint Abdulrahman University Researchers Supporting Project number (PNURSP2022R13), Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia

Disclosure statement

Jamelah S. Al-Otaibi has received research grants from Princess Nourah Bint Abdulrahman University Researchers Supporting Project number PNURSP2022R13.

Additional information

Funding

This study was funded by PNURSP2022R13. The Deanship of Scientific Research at Princess Nourah Bint Abdulrahman University.

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