Density Functional Theory Investigation on The Interaction of Formaldehyde with Zn Doped (6,0) SWCNT for Sensor Applications

Year 2025, Volume: 14 Issue: 4, 2552 - 2561, 31.12.2025

Fatma Genç , Serap Senturk Dalgıc , Fatma Kandemirli

https://doi.org/10.17798/bitlisfen.1754990

Abstract

In order to evaluate the sensor capability of Zn-atom doped single-walled carbon nanotube for the detection of formaldehyde molecule, studies were carried out using Density Functional Theory method with wB97XD/6-311G(d,p) level. In this study, Highest Occupied Molecular Orbital Energy, Lowest Unoccupied Molecular Orbital Energy and energy gap were evaluated. Adsorption energy, adsorption enthalpy and Gibbs free energy of adsorption were found. The results showed that formaldehyde interacted with Zn-atom doped single-walled carbon nanotube exothermically and spontaneously. The upward shift of HOMO and LUMO levels due to the interaction suggests that charge transfer occurs from formaldehyde to the carbon nanotube surface. The shifts in vibrational frequency and intensity provide evidence that Zn-atom doped single-walled carbon nanotube can serve as effective optical sensors for formaldehyde.

Keywords

Adsorption energy , Density Functional Theory , Formaldehyde , Gibbs free energy , HOMO-LUMO , Single-walled carbon nanotube

Ethical Statement

The study is complied with research and publication ethics.

Thanks

We would like to thank the referees and editors for their valuable contributions.

References

• M.S. Dresselhaus, G. Dresselhaus, P.C. Eklund, L.B. Ebert, “Science of fullerenes and carbon nanotubes”, Carbon, vol. 35, no. 3, pp. 437-438, 1997.
• Y. Gogotsi, V. Presser, “Carbon nanomaterials”, CRC press., New York, 2006.
• C. Tabtimsai, S. Keawwangchai, B. Wanno and V. Ruangpornvisuti, “Gas adsorption on the Zn-, Pd- and Os- doped armchair (5,5) single-walled carbon nanotubes”, Journal of molecular modeling; vol. 18, pp. 351-358, 2012.
• F.A. Mubarok, et al., “Density functional theory investigation on the interaction of F2 with (4,0) SWCNT and X-doped (4,0) SWCNT for gas sensor application (X= B, S, Si, N, and Al)”, Diamond and Related Materials; vol. 130, pp. 109463, 2022.
• F.N. Marzulli and H.I. Maibach, HI. “Contact allergy: predictive testing in man”, Contact Dermatitis; vol. 2, no. 1, pp. 1-17, 1976.
• S. Viegas, S, et al., “Genotoxic effects in occupational exposure to formaldehyde: A study in anatomy and pathology laboratories and formaldehyde-resins production”, Journal of occupational medicine and toxicology. Vol. 5, pp. 1-8, 2010.
• C. Ladeira and S. Viegas, “Formaldehyde: exposure and genotoxicity assessments and potential health effects. Synthesis”, Applications And Potential Health Effects, vol. 61, 2015.
• M. Yoosefian, A. Mola, E. Fooladi and S. Ahmadzadeh, “The effect of solvents on formaldehyde adsorption performance on pristine and Pd doped on single-walled carbon nanotube using density functional theory”, Journal of Molecular Liquids; vol. 225, pp. 34-41, 2017.
• M. Mazaheri, H. Moghimi and R.A. Taheri, “Urea impregnated multiwalled carbon nanotubes; a formaldehyde scavenger for urea formaldehyde adhesives and medium density fiberboards bonded with them”, Journal of Applied Polymer Science, vol. 139, no. 1, pp. 51445, 2022.
• M. Fan, et al., “Biocompatibility of Zinc Matrix Biodegradable Composites Reinforced by Graphene Nanosheets”, Materials, vol. 15, no. 18, pp. 6481, 2022.
• M.J. Frisch, et al., “Gaussian 09, Revision E.01”, Gaussian Inc., Wallingford CT, 2013.
• Z.H. Al-Sawaff, S. Dalgic Senturk and F. Kandemirli F., “Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug vehicle”, European Journal of Chemistry, vol. 12, no. 3, pp. 314-322, 2021.
• Z.H. Al-Sawaff, S. Dalgic Senturk and F. Kandemirli, “Density functional theory (DFT) study on silicon doped carbon nanotube Si-CNT as a carrier for BMSF-BENZ drug used for osteoporosis disease”, Momento, vol. 65, pp. 1–24, 2022.
• S. Dalgic Senturk, Z.H. Al-Sawaff, S. Dalgic and F. Kandemirli, “A Comparative DFT Study on Al-and Si-doped Single-Wall Carbon Nanotubes (SWCNTs) for Ribavirin Drug Sensing and Detection”, Materials Science in Semiconductor Processing, vol. 158, no. 107360, pp. 2023.
• S. Dalgic Senturk, D. Burucu Kuzalic, S. Dalgic S and F. Kandemirli, “A comparative DFT study on the interaction of Aldara drug molecule with SiC and Si-carbon nanotubes”, Journal of Applied Physics, vol. 137, no. 3, pp. 135104, 2025.
• L. Tian and C. Fei-Wu, “Calculation of Molecular Orbital Composition”, Acta Chimica Sinica, vol. 69, no. 3, pp. 2393-2406, 2011.
• L. Tian and C. Fei-Wu, “Multiwfn: A Multifunctional Wavefunction Analyzer”, Journal of Computational Chemistry, vol. 33, no. 5, pp. 580-592, 2012.
• S.F. Boys and F.J.M.PBernardi, “The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors”, Molecular physics, vol. 19, no. 4, pp. 553-566, 1970.
• H.S. Sayiner, et al., “Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: Quantum chemical study”, Journal of Molecular Modeling, vol. 28, no.1, pp. 11, 2022.
• Z.H. Al-Sawaff, et al., “DFT Study Adsorption of Hydroxychloroquine for Treatment COVID-19 by SiC Nanotube and Al, Si Doping on Carbon Nanotube Surface: A Drug Delivery Simulation”, Russian Journal of Physical Chemistry A: vol. 96, no.13, pp. 2953-2966, 2022.
• W.Meza-Morales, et al., “Three new coordination geometries of homoleptic Zn complexes of curcuminoids and their high antiproliferative potential”, RSC Advances, vol. 13, no. 13, pp. 8577-8585, 2023.
• C.F. Matta and R.J. Boyd, “An introduction to the quantum theory of atoms in molecules”, The quantum theory of atoms in molecules, vol. 1, 2007.
• P.S.V. Kumar, V. Raghavendra and V. Subramanian, V., “Bader’s theory of atoms in molecules (AIM) and its applications to chemical bonding”, Journal of Chemical Sciences, vol. 128, pp. 1527-1536, 2016.
• I. Alkhalf Maha, I and M.E.S. Mirghani, “Detection of formaldehyde in cheese using FTIR spectroscopy”, International Food Research Journal, vol. 24, 2017.