journal article·2025-09

Computational investigation of platinum-encapsulated, copper-decorated fullerene (Cu-Pt@C60) for the detection and adsorption of SF6 decomposition gases

Ismail O. Amodu, Miracle N. Ogbogu, Hewa Y. Abdullah, Ifunanya Sylvia Ezenwobi, Emmanuel Emmanuel, Runde Musa

Journal of Nanoparticle Research· Volume 27· Issue 9
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OpenAlex topics: Graphene research and applications · Advanced Chemical Physics Studies · Fullerene Chemistry and Applications

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1. Best S (2024) Failed species: the rise and fall of the human empire and the age of the Anthropocene. Lost Kingdom: Animal Death in the Anthropocene, p 87
2. Pineda-Munoz S, Wang Y, Lyons SK, Tóth AB, McGuire JL (2021) Mammal species occupy different climates following the expansion of human impacts. Proc Natl Acad Sci USA 118(2):e1922859118. https://doi.org/10.1073/pnas.192285911810.1073/pnas.1922859118 ↗
3. Gidiagba JO, Daraojimba C, Ofonagoro KA, Eyo-Udo NL, Egbokhaebho BA, Ogunjobi OA, Banso AA (2023) Economic impacts and innovations in materials science: a holistic exploration of nanotechnology and advanced materials. Eng Sci Technol J 4(3):84–10010.51594/estj.v4i3.553 ↗
4. Zhong S, Zhang K, Bagheri M, Burken JG, Gu A, Li B et al (2021) Machine learning: new ideas and tools in environmental science and engineering. Environ Sci Technol 55(19):12741–12754. https://doi.org/10.1021/acs.est.1c0153810.1021/acs.est.1c01538 ↗
5. Durlo A (2023) 1950–2022: a history of nanotechnology into physical and mathematical relationship (Doctoral dissertation, Université de Lille)
6. Dar TB, Bhat AR, Biteghe FAN, Bhat AR, Malindi Z (2022) Nanotechnology and nanomedicine. In: Fundamentals and Advances in Medical Biotechnology,. Cham: Springer International Publishing, pp 325–361. https://doi.org/10.1007/978-3-030-72895-4_1410.1007/978-3-030-72895-4_14 ↗
7. Kim D, Lee J, Kim G, Ma J, Kim HM, Han JH, Jeong HH (2024) Proton-assisted assembly of colloidal nanoparticles into wafer-scale monolayers in seconds. Adv Mater 2313299. https://doi.org/10.1002/adma.20231329910.1002/adma.202313299 ↗
8. Gaur M, Misra C, Yadav AB, Swaroop S, Maolmhuaidh FÓ, Bechelany M, Barhoum A (2021) Biomedical applications of carbon nanomaterials: fullerenes, quantum dots, nanotubes, nanofibers, and graphene. Materials 14(20):5978. https://doi.org/10.3390/ma1420597810.3390/ma14205978 ↗
9. Khan S, Hossain MK (2022) Classification and properties of nanoparticles. In Nanoparticle-based polymer composites. Woodhead Publishing, pp 15–54. https://doi.org/10.1016/B978-0-12-820940-0.00003-410.1016/B978-0-12-820940-0.00003-4 ↗
10. Olthof S (2021) The impact of UV photoelectron spectroscopy on the field of organic optoelectronics—a retrospective. Adv Opt Mater 9(14):2100227. https://doi.org/10.1002/adom.20210022710.1002/adom.202100227 ↗
11. Lv M, Zhang Z, Meng X (2022) Fullerenes. In: Functional Carbon Materials. Bristol, UK: IOP Publishing, pp 1–1. https://doi.org/10.1088/978-0-7503-3196-110.1088/978-0-7503-3196-1 ↗
12. El Ayari T, Ahmed RB, Hammemi Z, Kouki A, Chelb E, Nechi S, El Menif NT (2024) Effects of rare earth element samarium doped zinc oxide nanoparticles on Mytilus galloprovincialis (Lamarck, 1819): filtration rates and histopathology. J Trace Elem Med Biol 81:127349. https://doi.org/10.1016/j.jtemb.2024.12734910.1016/j.jtemb.2024.127349 ↗
13. Ganguly M, Agarwal S (2023) 14 Recent advances in the biomedical applications of rare earth elements. Processing, Catalytic Applications and Environmental Impact, Rare Earth Elements, p 25910.1515/9783110788082-014 ↗
14. Gabal E, Chatterjee S, Ahmed FK, Abd-Elsalam KA (2020) Carbon nanomaterial applications in air pollution remediation. In Carbon Nanomaterials for Agri-Food and Environmental Applications. Elsevier, pp 133–153. https://doi.org/10.1016/B978-0-12-819763-9.00009-610.1016/B978-0-12-819763-9.00009-6 ↗
15. Pan Y, Liu X, Zhang W, Liu Z, Zeng G, Shao B et al (2020) Advances in photocatalysis based on fullerene C60 and its derivatives: properties, mechanism, synthesis, and applications. Appl Catal B: Environ 265:118579. https://doi.org/10.1016/j.apcatb.2020.11857910.1016/j.apcatb.2020.118579 ↗
16. Budimir MD, Prekodravac JR (2024) Photocatalytic properties of zero-dimensional carbon–based nanomaterials: application as catalysts/adsorbents in water treatment. In Zero-Dimensional Carbon Nanomaterials. Woodhead Publishing, pp 291–355. https://doi.org/10.1016/B978-0-12-823273-6.00012-010.1016/B978-0-12-823273-6.00012-0 ↗
17. Perovic M, Qin Q, Oschatz M (2020) From molecular precursors to nanoparticles—tailoring the adsorption properties of porous carbon materials by controlled chemical functionalization. Adv Funct Mater 30(41):1908371. https://doi.org/10.1002/adfm.20190837110.1002/adfm.201908371 ↗
18. Badini S, Regondi S, Pugliese R (2023) Unleashing the power of artificial intelligence in materials design. Materials 16(17):5927. https://doi.org/10.3390/ma1617592710.3390/ma16175927 ↗
19. Bagheri S, Julkapli NM, Yusof Hamid MR, Ziaei R, Sagadevan S (2023) Nanomaterials aspects for photocatalysis as potential for the inactivation of COVID-19 virus. Catalysts 13(3):620. https://doi.org/10.3390/catal1303062010.3390/catal13030620 ↗
20. Lu Y, Ma T, Lan Q, Liu B, Liang X (2023) Single entity collision for inorganic water pollutants measurements: insights and prospects. Water Res 120874. https://doi.org/10.1016/j.watres.2023.12087410.1016/j.watres.2023.120874 ↗
21. Liu P, Cai K, Liu M, Xu M, Zhao T (2022) Deep eutectic solvents with multiple hydroxyl sites for efficient and reversible absorption of SF6. J Mol Liq 356:119052. https://doi.org/10.1016/j.molliq.2022.11905210.1016/j.molliq.2022.119052 ↗
22. Parthiban A, Gopal AAR, Siwayanan P, Chew KW (2021) Disposal methods, health effects and emission regulations for sulfur hexafluoride and its by-products. J Hazard Mater 417:126107. https://doi.org/10.1016/j.jhazmat.2021.12610710.1016/j.jhazmat.2021.126107 ↗
23. Liu T, Sun H, Zhang Y, Xiao J, Lu Y, Niu C, Wu Y (2025) Post-arc electron density measurement in SF6 and SF6/CO2 mixture arcs using Thomson scattering. Spectrochim Acta B At Spectrosc 229:10719610.1016/j.sab.2025.107196 ↗
24. Sovacool BK, Griffiths S, Kim J, Bazilian M (2021) Climate change and industrial F-gases: a critical and systematic review of developments, sociotechnical systems and policy options for reducing synthetic greenhouse gas emissions. Renew Sustain Energy Rev 141:110759. https://doi.org/10.1016/j.rser.2021.11075910.1016/j.rser.2021.110759 ↗
25. Manganella, A. (2020). Eco-friendly alternatives to replace SF6 in high voltage gas-insulated transmission lines: a comparative study
26. Feng W, Dhomse SS, Arosio C, Weber M, Burrows JP, Santee ML, Chipperfield MP (2021) Arctic ozone depletion in 2019/20: roles of chemistry, dynamics and the Montreal Protocol. Geophys Res Lett 48(4):e2020GL091911. https://doi.org/10.1029/2020GL09191110.1029/2020GL091911 ↗
27. Fu M, Ma Z, Gao C, Ye Y, Li W, Hou D, Cao Y (2025) A multi-functional VOC sensor based on cascaded quartz crystal resonators. IEEE Electron Device Lett. https://doi.org/10.1109/LED.2025.352802410.1109/LED.2025.3528024 ↗
28. Mahdi AS, Abdul-Malek Z, Arshad RN (2022) SF6 decomposed component analysis for partial discharge diagnosis in GIS: A review. IEEE Access 10:27270–27288. https://doi.org/10.1109/ACCESS.2022.314911910.1109/ACCESS.2022.3149119 ↗
29. Naeem A, Tabassum S, Gill S, Khan MZ, Mumtaz N, Qaiser Q et al (2023) COVID-19 and cardiovascular diseases: a literature review from pathogenesis to diagnosis. Cureus 15(3). https://doi.org/10.7759/cureus.3454410.7759/cureus.34544 ↗
30. Lee, Hoesung, Katherine Calvin, Dipak Dasgupta, Gerhard Krinmer, Aditi Mukherji, Peter Thorne, Christopher Trisos et al (2023) "Synthesis report of the IPCC sixth assessment report (AR6), Longer report. IPCC
31. Li C, Tang W, Vahabi V (2020) Identification of sulfur gases by an B40 fullerene: a computational study. Physica E Low-Dimens Syst Nanostruct 120:114038. https://doi.org/10.1016/j.physe.2020.11403810.1016/j.physe.2020.114038 ↗
32. Li Z, Wang S, Wu J, Zhou W (2022) Recent progress in defective TiO2 photocatalysts for energy and environmental applications. Renew Sustain Energy Rev 156:111980. https://doi.org/10.1016/j.rser.2022.11198010.1016/j.rser.2022.111980 ↗
33. Liu H, Wang F, Hu K, Li T, Yan Y, Li J (2021) The adsorption and sensing performances of Ir-modified MoS2 monolayer toward SF6 decomposition products: a DFT study. Nanomaterials 11(1):100. https://doi.org/10.3390/nano1101010010.3390/nano11010100 ↗
34. Abbasi A, Sardroodi JJ (2019) Adsorption of O3, SO2 and SO3 gas molecules on MoS2 monolayers: a computational investigation. Appl Surf Sci 469:781–79110.1016/j.apsusc.2018.11.039 ↗
35. Abbasi A, Sardroodi JJ (2017) An innovative gas sensor system designed from a sensitive nanostructured ZnO for the selective detection of SO x molecules: a density functional theory study. New J Chem 41(21):12569–1258010.1039/C7NJ02140B ↗
36. Abbasi A, Abdelrasoul A, Sardroodi JJ (2019) Adsorption of CO and NO molecules on Al, P and Si embedded MoS 2 nanosheets investigated by DFT calculations. Adsorption 25:1001–101710.1007/s10450-019-00121-6 ↗
37. Maxakato W, Ogbogu MN, Adeleye AP, Amodu IO, Benjamin I, Edet HO (2024) Tailoring adsorbents for levodopa detection: a DFT study on Pt-encapsulated fullerene systems. RSC Adv 14(37):27424–2743710.1039/D4RA03526G ↗
38. Bhardwaj J, Vishnoi R, Salim A, Yadav S, Ojha S, Dwivedi U, Kandasami A, Kumar P, Sharma GD, Singhal R (2022) Gamma irradiation induced surface plasmon resonance of Cu nanoparticles in fullerene C60. Surf Interface Anal 54(11):1130–114110.1002/sia.7137 ↗
39. Tian Lu, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580–592. https://doi.org/10.1002/jcc.2288510.1002/jcc.22885 ↗
40. Dennington, R., Keith, T. A., & Millam, J. M. (2016). GaussView 6.0. 16. Semichem Inc.: Shawnee Mission, KS, USA, 143-150
41. Frisch, A. (2009). Gaussian 09W Reference. Wallingford, USA, p25, 470
42. Humphrey W, Dalke A, Schulten K (1996) VMD - visual molecular dynamics. J Molec Graph 14(1):33–3810.1016/0263-7855(96)00018-5 ↗
43. Origin, V. (2018). OriginLab Corporation. Northampton, MA, USA.
44. Mohd Aji AQ, Mohshim DF, Maulianda B, El-Raeis KA (2023) Molecular simulation study on methane adsorption in amorphous shale structure. Minerals 13(2):214. https://doi.org/10.3390/min1302021410.3390/min13020214 ↗
45. Khnifira M, Mahsoune A, Belghiti ME, Khamar L, Sadiq M, Abdennouri M, Barka N (2021) HF and SiF4 adsorption on carbon graphite (1 1 1) surface in aqueous medium: a combined DFT and MD simulation approach. Mater Today Proc 37:3987–3993. https://doi.org/10.1016/j.matpr.2020.10.79710.1016/j.matpr.2020.10.797 ↗
46. Wei D, Huan Q, Tang S, Guo J, Chen L, Tian H, Zhao Yuhan, Tang A (2022) The defluorination of SiF4 on Si (1 1 1) surfaces: a density functional theory study. SILICON 14(15):9393–9405. https://doi.org/10.1007/s12633-021-01595-210.1007/s12633-021-01595-2 ↗
47. Ye X, Jiang X, Chen L, Jiang W, Wang H, Cen W, Ma S (2020) Effect of manganese dioxide crystal structure on adsorption of SO2 by DFT and experimental study. Appl Surf Sci 521:146477. https://doi.org/10.1016/j.apsusc.2020.14647710.1016/j.apsusc.2020.146477 ↗
48. Shi Z, Zhang Y, Zeng W, Zhou Q (2023) A DFT study on adsorption of SF6 decomposition gases (H2S, SO2, SO2F2 and SOF2) on Sc-MoTe2 monolayer. Sens Actuators, A 360:114548. https://doi.org/10.1016/j.sna.2023.11454810.1016/j.sna.2023.114548 ↗
49. Inah BE, Azogor NF, Akpan HT, Levi OE, Charlie D, Adeleye AP (2025) Exploring the adsorption properties of PTFE-decorated and metal doped covalent organic frameworks for environmental cleanup: a computational outlook. Comput Theor Chem 1248:11520210.1016/j.comptc.2025.115202 ↗
50. Szary MJ (2024) Toward high selectivity of sensor arrays: enhanced adsorption interaction and selectivity of gas detection (N2, O2, NO, CO, CO2, NO2, SO2, AlH3, NH3, and PH3) on transition metal dichalcogenides (MoS2, MoSe2, and MoTe2). Acta Mater. https://doi.org/10.1016/j.actamat.2024.12001610.1016/j.actamat.2024.120016 ↗
51. Wu F, Zhang X, Wang L, Li G, Huang J, Song A, Meng A, Li Z (2024) Enhanced spin-polarized electric field modulating p-band center on Ni-doped CdS for boosting photocatalytic hydrogen evolution. Small. https://doi.org/10.1002/smll.20230943910.1002/smll.202309439 ↗
52. Napolitano S (2020) Irreversible adsorption of polymer melts and nanoconfinement effects. Soft Matter 16(23):5348–5365. https://doi.org/10.1039/D0SM00766K10.1039/D0SM00766K ↗
53. Suresh CH, Remya GS, Anjalikrishna PK (2022) Molecular electrostatic potential analysis: a powerful tool to interpret and predict chemical reactivity. WIREs Comput Mol Sci 12(5):e160110.1002/wcms.1601 ↗
54. Suresh CH, Anila S (2023) Molecular electrostatic potential topology analysis of noncovalent interactions. Acc Chem Res 56(13):1884–189510.1021/acs.accounts.3c00193 ↗
55. Abbasi A, Sardroodi JJ (2018) An innovative method for the removal of toxic SO x molecules from environment by TiO 2/Stanene nanocomposites: a first-principles study. J Inorg Organomet Polym Mater 28:1901–191310.1007/s10904-018-0832-9 ↗
56. Abbasi A, Sardroodi JJ (2018) A highly sensitive chemical gas detecting device based on N-doped ZnO as a modified nanostructure media: a DFT+ NBO analysis. Surf Sci 668:150–16310.1016/j.susc.2017.10.029 ↗
57. Glendening ED, Landis CR, Weinhold F (2021) Natural bond orbital theory: discovering chemistry with NBO7. Complement Bonding Anal 129–156. https://doi.org/10.1007/978-3-030-66151-6_510.1007/978-3-030-66151-6_5 ↗
58. Yousef TA, Ezzeldin E, Abdel-Aziz HA, Al-Agamy MH, Mostafa GA (2020) Charge transfer complex of neostigmine with 2, 3-Dichloro-5, 6-dicyano-1, 4-benzoquinone: synthesis, spectroscopic characterization, antimicrobial activity, and theoretical study. Drug Design, Development and Therapy, pp 4115–4129. https://doi.org/10.2147/DDDT.S24631310.2147/DDDT.S246313 ↗
59. Qian F, Jia R, Cheng M, Chaudhary A, Melhi S, Mekkey SD, Zhu N, Wang C, Razak F, Xu X, Yan C, Bao X, Jiang Q, Wang J, Hu M (2024) An overview of polylactic acid (PLA) nanocomposites for sensors. Adv Compos Hybrid Mater 7(3):7510.1007/s42114-024-00887-6 ↗
60. Abbasi A (2019) Tuning the structural and electronic properties and chemical activities of stanene monolayers by embedding 4d Pd: a DFT study. RSC Adv 9(28):16069–1608210.1039/C9RA01472A ↗
61. Saidj M, Djafri A, Rahmani R, Belkafouf NEH, Boukabcha N, Djafri A, Chouaih A (2023) Molecular structure, experimental and theoretical vibrational spectroscopy, (HOMO-LUMO, NBO) investigation, (RDG, AIM) analysis, (MEP, NLO) study and molecular docking of Ethyl-2-{[4-Ethyl-5-(Quinolin-8-yloxyMethyl)-4H-1, 2, 4-Triazol-3-yl] Sulfanyl} acetate. Polycycl Aromat Compd 43(3):2152–2176. https://doi.org/10.1080/10406638.2023.217463910.1080/10406638.2023.2174639 ↗
62. Medimagh M, Mleh CB, Issaoui N, Kazachenko AS, Roisnel T, Al-Dossary OM et al (2023) DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1, 4-diium bis (hydrogenoxalate) compound. J Mol Liq 369:120851. https://doi.org/10.1016/j.molliq.2023.12085110.1016/j.molliq.2023.120851 ↗
63. Louis H, Gber TE, Charlie DE, Egemonye TC, Orosun MM (2023) Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters. J Iran Chem Soc 20(3):713–729. https://doi.org/10.1007/s13738-023-02427-110.1007/s13738-023-02427-1 ↗
64. Pal R, Patra SG, Chattaraj PK (2022) Can a chemical bond be exclusively covalent or ionic? J Chem Sci 134(4):108. https://doi.org/10.1007/s12039-022-02159-410.1007/s12039-022-02159-4 ↗
65. Aliyu AA, Obaleye JA, Rajee AO, Timothy RA, Nelson FA, Joy M (2025) Novel Cd (II) complex bearing naproxen and imidazole ligands: synthesis, single-crystal X-ray, structural elucidation, quantum chemical investigation, molecular docking, antioxidant and antimicrobial screening. Polyhedron 265:11728110.1016/j.poly.2024.117281 ↗
66. Tahenti M, Issaoui N, Roisnel T, Kazachenko AS, Iramain MA, Brandan SA et al (2023) Highlighting non-covalent interactions to molecular structure, electronic and vibrational spectra in a new hybrid organic-inorganic cobalt complex: synthesis, experimental and computational study. Zeitschrift für Physikalische Chemie 237(11):1775–1805. https://doi.org/10.1515/zpch-2022-024410.1515/zpch-2022-0244 ↗
67. Wang XX, Zhu LJ, Li ST, Zhang YZ, Liu SY, Huang KL, Xu WT (2021) Fluorescent functional nucleic acid: principles, properties and applications in bioanalyzing. TrAC Trends Anal Chem 141:116292. https://doi.org/10.1016/j.trac.2021.11629210.1016/j.trac.2021.116292 ↗
68. Edet HO, Louis H, Gber TE, Idante PS, Egemonye TC, Ashishie PB et al (2023). Heteroatoms (B, N, S) doped quantum dots as potential drug delivery system for isoniazid: insight from DFT, NCI, and QTAIM. Heliyon 9(1). https://doi.org/10.1016/j.heliyon.2023.e1232410.1016/j.heliyon.2023.e12324 ↗
69. Zhao Y, Li B, Zhong M, Fan H, Li Z, Lyu S, Xing X, Qin W (2025) Highly sensitive, wearable piezoresistive methylcellulose/chitosan@ MXene aerogel sensor array for real-time monitoring of physiological signals of pilots. Sci China Mater 68(2):542–55110.1007/s40843-024-3188-4 ↗
70. Ekpong BO, Ogbogu MN, Edet HO, Emmanuel E (2024) Yttrium-encapsulated fullerene (Y@ C80) mono-doping with As, Bi, Sb, and P for the enhanced sensing of methylmalonic acid (MMA) as a biomarker for vitamin B12 deficiency: a DFT study. Comput Theor Chem 1242:11497210.1016/j.comptc.2024.114972 ↗
71. Liu G, Wang Y, Li J, Liu Y, Salehabadi M (2021) Hydrogen sulfide gas detection by Au-decorated ZnO nanotube: a computational study and comparison to experimental observations. J Sulfur Chem 42(1):40–50. https://doi.org/10.1080/17415993.2021.187833110.1080/17415993.2021.1878331 ↗
72. Obot IB, Onyeachu IB, Kaya S (2023) Density functional theory: practical application and their limitations in corrosion inhibition research. In: Corrosion Science. Apple Academic Press, pp 173–198. https://doi.org/10.1201/978100325715610.1201/9781003257156 ↗
73. Merimi C, Zaidi K, Hammouti B, Guo L, Kaya S, Elmsellem H et al (2022) Alpha-linoleic acid (ALA) as a corrosion inhibitor for XC48 steel in H2SO4 medium: an experimental and computational study. Int J Corros Scale Inhib. https://doi.org/10.1016/j.ijcsi.2022.10005410.1016/j.ijcsi.2022.100054 ↗
74. Odey MO, Charlie DE, Nelson F, Obim RO, Runde M (2025) Chemically modified silicon carbide nanotubes by indium mono-doping and doping with antimony, tin, and tellurium as sensors for polychlorinated dibenzo dioxins (PCDDs): outlook from a computational perspective. Mater Chem Phys. https://doi.org/10.1016/j.matchemphys.2025.13091010.1016/j.matchemphys.2025.130910 ↗
75. Abbasi A, Sardroodi JJ (2019) The adsorption of sulfur trioxide and ozone molecules on stanene nanosheets investigated by DFT: applications to gas sensor devices. Physica E Low Dimens Syst Nanostruct 108:382–39010.1016/j.physe.2018.05.004 ↗
76. Ferrier DC, Honeychurch KC (2021) Carbon nanotube (CNT)-based biosensors. Biosensors 11(12):486. https://doi.org/10.3390/bios1112048610.3390/bios11120486 ↗
77. Zhou F, Xin Q, Fu Y, Hua Z, Dong Y, Ran M, Song H, Liu S, Qu R, Yang Y, Zhang X, Zheng C, Gao X (2023) Efficient catalytic oxidation of chlorinated volatile organic compounds over RuO2-WOx/Sn0. 2Ti0. 8O2 catalysts: insight into the Cl poisoning mechanism of acid sites. Chem Eng J 464:14247110.1016/j.cej.2023.142471 ↗