Computational study of bisphenol A adsorption on reduced graphene oxide: interactions, energies, pH effects, and adsorption mechanisms
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OpenAlex topics: Graphene research and applications · Effects and risks of endocrine disrupting chemicals · Nanomaterials for catalytic reactions
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References (54)
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1. Ackerman S, Horton W (2018) Chapter 2.4 - Effects of environmental factors on DNA: damage and mutations. In: Török B, Dransfield T (eds) Green Chemistry. Elsevier, eua, pp 109–12810.1016/B978-0-12-809270-5.00005-4 ↗
2. Li X, Shen X, Jiang W et al (2024) Comprehensive review of emerging contaminants: detection technologies, environmental impact, and management strategies. Ecotoxicol Environ Saf 278:116420. https://doi.org/10.1016/j.ecoenv.2024.11642010.1016/j.ecoenv.2024.116420 ↗
3. Alyasi H, Wahib S, Gomez TA et al (2024) The power of MXene-based materials for emerging contaminant removal from water - a review. Desalination 586:117913. https://doi.org/10.1016/j.desal.2024.11791310.1016/j.desal.2024.117913 ↗
4. Kataria N, Chauhan AK, Garg VK, Kumar P (2022) Sequestration of heavy metals from contaminated water using magnetic carbon nanocomposites. J Hazard Mater Adv 6:100066. https://doi.org/10.1016/j.hazadv.2022.10006610.1016/j.hazadv.2022.100066 ↗
5. Goulart LA, Alves SA, Mascaro LH (2019) Photoelectrochemical degradation of bisphenol A using Cu doped WO3 electrodes. J Electroanal Chem 839:123–133. https://doi.org/10.1016/j.jelechem.2019.03.02710.1016/j.jelechem.2019.03.027 ↗
6. Mnif W, Hassine AIH, Bouaziz A et al (2011) Effect of endocrine disruptor pesticides: a review. Int J Environ Res Public Health 8:2265–2303. https://doi.org/10.3390/ijerph806226510.3390/ijerph8062265 ↗
7. Rochester JR (2013) Bisphenol A and human health: a review of the literature. Reprod Toxicol 42:132–155. https://doi.org/10.1016/j.reprotox.2013.08.00810.1016/j.reprotox.2013.08.008 ↗
8. Wang X, Tang P, Ding C et al (2017) Simultaneous enhancement of adsorption and peroxymonosulfate activation of nitrogen-doped reduced graphene oxide for bisphenol A removal. J Environ Chem Eng 5:4291–4297. https://doi.org/10.1016/j.jece.2017.08.01810.1016/j.jece.2017.08.018 ↗
9. Rani S, Sabharwal H, Kumar P et al (2024) Comparative behavior of carbon-based materials for the removal of emerging bisphenol A from water: adsorption modelling and mechanism. Groundw Sustain Dev 25:101121. https://doi.org/10.1016/j.gsd.2024.10112110.1016/j.gsd.2024.101121 ↗
10. Manny Porto Barros M, Costa Almeida KJ, Vinicius Sousa Conceição M et al (2023) Photodegradation of bisphenol A by ZnS combined with H2O2: evaluation of photocatalytic activity, reaction parameters, and DFT calculations. J Mol Liq 371:121096. https://doi.org/10.1016/j.molliq.2022.12109610.1016/j.molliq.2022.121096 ↗
11. Gao Y, Fang Z, Lin W et al (2023) Large-flake graphene-modified biochar for the removal of bisphenol S from water: rapid oxygen escape mechanism for synthesis and improved adsorption performance. Environ Pollut 317:120847. https://doi.org/10.1016/j.envpol.2022.12084710.1016/j.envpol.2022.120847 ↗
12. Amadou Kiari MN, Konan ATS, Sanda Mamane O et al (2024) Adsorption kinetics, thermodynamics, modeling and optimization of bisphenol A on activated carbon based on Hyphaene Thebaica shells. Case Stud Chem Environ Eng 10:100903. https://doi.org/10.1016/j.cscee.2024.10090310.1016/j.cscee.2024.100903 ↗
13. Ahari M, Hadoudi N, Zaki N et al (2024) Adsorption of bisphenol A (BPA) and pentachlorophenol (PCP) using a bentonite-chitosan composite: a study on removal efficiency. Inorg Chem Commun 165:112468. https://doi.org/10.1016/j.inoche.2024.11246810.1016/j.inoche.2024.112468 ↗
14. Yazid H, Bouzid T, El Himri M et al (2024) Bisphenol A (BPA) remediation using walnut shell as activated carbon employing experimental design for parameter optimization and theoretical study to establish the adsorption mechanism. Inorg Chem Commun 161:112064. https://doi.org/10.1016/j.inoche.2024.11206410.1016/j.inoche.2024.112064 ↗
15. Alkhair S, Zouari N, Ibrahim Ahmad Ibrahim M, Al-Ghouti MA (2024) Efficacy of adsorption processes employing green nanoparticles for bisphenol A decontamination in water: a review. Environ Nanotechnol Monit Manag 22:100963. https://doi.org/10.1016/j.enmm.2024.10096310.1016/j.enmm.2024.100963 ↗
16. Dou Y, Bai Q, Guo W et al (2024) The adsorption characteristics of organic contaminants on graphene oxide coated alumina substrate: experiments and molecular dynamics simulations. J Mol Liq 398:124224. https://doi.org/10.1016/j.molliq.2024.12422410.1016/j.molliq.2024.124224 ↗
17. Yao T, Chen H, Luo Y et al (2024) Preparation of β-cyclodextrin-reduced graphene oxide aerogel and its application for adsorption of herbicides. J Clean Prod 468:143109. https://doi.org/10.1016/j.jclepro.2024.14310910.1016/j.jclepro.2024.143109 ↗
18. Deng Z, Ou H, He T et al (2024) Soft-Hard segments regulated framework of nitrogen-doped reduced graphene oxide aerogel for efficient adsorption of pollutants. J Mol Liq 403:124929. https://doi.org/10.1016/j.molliq.2024.12492910.1016/j.molliq.2024.124929 ↗
19. Monjezi R, Azadi R, Hamoule T (2024) Design, synthesis, and characterization of thiol-decorated cross-linked graphene oxide framework for high-capacity Hg2+ ion adsorption. J Saudi Chem Soc 28:101786. https://doi.org/10.1016/j.jscs.2023.10178610.1016/j.jscs.2023.101786 ↗
20. Hu Y, Gao H, Yang Q et al (2022) Adsorption of Pb2+ and Cd2+ on reduced graphene oxide hydrogel prepared from natural cryptocrystalline graphite. Colloids Surf, A 642:128630. https://doi.org/10.1016/j.colsurfa.2022.12863010.1016/j.colsurfa.2022.128630 ↗
21. Lee J, Jo S-J, Yoon S et al (2024) Coupled adsorption-photocatalysis process for the removal of diclofenac using magnetite/reduced graphene oxide nanocomposite. Chemosphere 349:140788. https://doi.org/10.1016/j.chemosphere.2023.14078810.1016/j.chemosphere.2023.140788 ↗
22. Cruz ÁB, Francisco de Carvalho R, Silva TS et al (2022) Adsorptive capacity of a g-C3N4 matrix for thiamethoxam removal: a DFT study. Comput Theor Chem 1215:113816. https://doi.org/10.1016/j.comptc.2022.11381610.1016/j.comptc.2022.113816 ↗
23. Bihain MFR, Gomes EJCM, Macedo VS et al (2022) Theoretical insights into the possibility of removing CH3Hg+ using different adsorptive matrices: g-C3N4, cellulose xanthate, and vanillin-derived modified monomer. J Mol Liq 361:119691. https://doi.org/10.1016/j.molliq.2022.11969110.1016/j.molliq.2022.119691 ↗
24. Leal PVB, Pereira DH, Papini RM, Magriotis ZM (2021) Effect of dimethyl sulfoxide intercalation into kaolinite on etheramine adsorption: experimental and theoretical investigation. J Environ Chem Eng 9:105503. https://doi.org/10.1016/j.jece.2021.10550310.1016/j.jece.2021.105503 ↗
25. Walker M, Harvey AJA, Sen A, Dessent CEH (2013) Performance of M06, M06–2X, and M06-HF density functionals for conformationally flexible anionic clusters: M06 functionals perform better than B3LYP for a model system with dispersion and ionic hydrogen-bonding interactions. J Phys Chem A 117:12590–12600. https://doi.org/10.1021/jp408166m10.1021/jp408166m ↗
26. Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Account 120:215–241. https://doi.org/10.1007/s00214-007-0310-x10.1007/s00214-007-0310-x ↗
27. Petersson GA, Bennett A, Tensfeldt TG et al (1988) A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row elements. J Chem Phys 89:2193–2218. https://doi.org/10.1063/1.45506410.1063/1.455064 ↗
28. Marenich AV, Cramer CJ, Truhlar DG (2009) Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. J Phys Chem B 113:6378–6396. https://doi.org/10.1021/jp810292n10.1021/jp810292n ↗
29. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Petersson GA, Nakatsuji H, Li X, Caricato M, Marenich AV, Bloino J, Janesko BG, Gomperts R, Mennucci B, Hratchian HP, Ortiz JV, Izmaylov AF, Sonnenberg JL, Williams-Young D, Ding F, Lipparini F, Egidi F, Goings J, Peng B, Petrone A, Henderson T, Ranasinghe D, Zakrzewski VG, Gao J, Rega N, Zheng G, Liang W, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Throssell K, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark MJ, Heyd JJ, Brothers EN, Kudin KN, Staroverov VN, Keith TA, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC, Iyengar SS, Tomasi J, Cossi M, Millam JM, Klene M, Adamo C, Cammi R, Ochterski JW, Martin RL, Morokuma K, Farkas O, Foresman JB, Fox DJ (2016) Gaussian 16 Revision C.02
30. Dennington R, Keith TA, Millam JM (2009) GaussView. Semichem Inc., Shawnee Mission
31. Rout L, Kumar A, Dhaka RS et al (2017) Bimetallic Au-Cu alloy nanoparticles on reduced graphene oxide support: synthesis, catalytic activity and investigation of synergistic effect by DFT analysis. Appl Catal A 538:107–122. https://doi.org/10.1016/j.apcata.2017.03.01710.1016/j.apcata.2017.03.017 ↗
32. Keramatinia M, Ramezanzadeh B, Mahdavian M, Bahlakeh G (2022) Chemically controlled nitrogen-doped reduced-graphene/graphite oxide frameworks for aiding superior thermal/anti-corrosion performance: integrated DFT-D & experimental evaluations. Chem Eng J 437:135241. https://doi.org/10.1016/j.cej.2022.13524110.1016/j.cej.2022.135241 ↗
33. Ramezanzadeh M, Bahlakeh G, Ramezanzadeh B (2020) Green synthesis of reduced graphene oxide nanosheets decorated with zinc-centered metal-organic film for epoxy-ester composite coating reinforcement: DFT-D modeling and experimental explorations. J Taiwan Inst Chem Eng 114:311–330. https://doi.org/10.1016/j.jtice.2020.09.00310.1016/j.jtice.2020.09.003 ↗
34. Keshmiri N, Najmi P, Ramezanzadeh B et al (2021) Nano-scale P, Zn-codoped reduced-graphene oxide incorporated epoxy composite; synthesis, electronic-level DFT-D modeling, and anti-corrosion properties. Prog Org Coat 159:106416. https://doi.org/10.1016/j.porgcoat.2021.10641610.1016/j.porgcoat.2021.106416 ↗
35. Bihain MFR, Silva TS, Dos Santos RF et al (2025) Theoretical evaluation of 17β-estradiol and 17α-ethinyl estradiol adsorption on reduced graphene oxide: interactions, bonds, and energies. Comput Theor Chem 1244:115087. https://doi.org/10.1016/j.comptc.2025.11508710.1016/j.comptc.2025.115087 ↗
36. Todd A, Keith T (2017) AIMAll. Gristmill Software, Overland Park
37. Bader RFW, Essén H (1984) The characterization of atomic interactions. J Chem Phys 80:1943–1960. https://doi.org/10.1063/1.44695610.1063/1.446956 ↗
38. Bader RFW, Bader RF (1990) Atoms in molecules: a quantum theory. Clarendon Press10.1093/oso/9780198551683.001.0001 ↗
39. Lu T, 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. Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14:33–38. https://doi.org/10.1016/0263-7855(96)00018-510.1016/0263-7855(96)00018-5 ↗
41. Asogwa FC, Louis H, Asuquo V et al (2024) Adsorption profiles of chlorinated industrial gases on metal (Cu, Mn and Ni) doped fullerenes using DFT, QTAIM and NCI analysis. Chem Pap 78:1303–1316. https://doi.org/10.1007/s11696-023-03167-710.1007/s11696-023-03167-7 ↗
42. Asif M, Qureshi S, Sajid H et al (2024) Sensing performance of heptazine-based C3N4 quantum dot toward highly toxic environmental pollutants, amides, and acetyl derivatives. J Inorg Organomet Polym 34:79–92. https://doi.org/10.1007/s10904-023-02798-310.1007/s10904-023-02798-3 ↗
43. Espinosa E, Molins E, Lecomte C (1998) Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities. Chem Phys Lett 285:170–173. https://doi.org/10.1016/S0009-2614(98)00036-010.1016/S0009-2614(98)00036-0 ↗
44. Singh H (2024) A DFT insight into structure, NBO, NCI, QTAIM, vibrational, and NLO properties of cationic amino acid ionic liquid [Pro-H]+BF4−. Struct Chem 35:471–483. https://doi.org/10.1007/s11224-023-02195-z10.1007/s11224-023-02195-z ↗
45. Kavitha N, Alivelu M (2021) Investigation of structures, QTAIM, RDG, ADMET, and docking properties of SASC compound using experimental and theoretical approach. Comput Theor Chem 1201:113287. https://doi.org/10.1016/j.comptc.2021.11328710.1016/j.comptc.2021.113287 ↗
46. Slator C, Molphy Z, McKee V et al (2018) Di-copper metallodrugs promote NCI-60 chemotherapy via singlet oxygen and superoxide production with tandem TA/TA and AT/AT oligonucleotide discrimination. Nucleic Acids Res 46:2733–2750. https://doi.org/10.1093/nar/gky10510.1093/nar/gky105 ↗
47. Jebasingh Kores J, Antony Danish I, Sasitha T et al (2021) Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT. Heliyon 7:e08377. https://doi.org/10.1016/j.heliyon.2021.e0837710.1016/j.heliyon.2021.e08377 ↗
48. Boukabcha N, Benmohammed A, Belhachemi MHM et al (2023) Spectral investigation, TD-DFT study, Hirshfeld surface analysis, NCI-RDG, HOMO-LUMO, chemical reactivity and NLO properties of 1-(4-fluorobenzyl)-5-bromolindolin-2,3-dione. J Mol Struct 1285:135492. https://doi.org/10.1016/j.molstruc.2023.13549210.1016/j.molstruc.2023.135492 ↗
49. Lefebvre C, Khartabil H, Boisson J-C et al (2018) The independent gradient model: a new approach for probing strong and weak interactions in molecules from wave function calculations. ChemPhysChem 19:724–735. https://doi.org/10.1002/cphc.20170132510.1002/cphc.201701325 ↗
50. Nam S-N, Jun B-M, Park CM et al (2024) Removal of bisphenol A via adsorption on graphene/(reduced) graphene oxide-based nanomaterials. Sep Purif Rev 53:231–249. https://doi.org/10.1080/15422119.2023.224235010.1080/15422119.2023.2242350 ↗
51. Chen K, Zhou L, Xu W et al (2022) A novel way of activating peroxysulfate by zero-valent copper and ferroferric oxide co-modified biochar to remove bisphenol A in aqueous solution: performance, mechanism and potential toxicity. Appl Catal A 636:118575. https://doi.org/10.1016/j.apcata.2022.11857510.1016/j.apcata.2022.118575 ↗
52. Jing M, Chen L, Li R et al (2024) Corn straw biochar loaded Bi2MoO6 for photocatalytic removing bisphenol A under visible light irradiation. Inorg Chem Commun 162:112166. https://doi.org/10.1016/j.inoche.2024.11216610.1016/j.inoche.2024.112166 ↗
53. Saini SS, Copello GJ, Fagan SB, Tonel MZ (2023) Comparison of three cyclodextrins to optimize bisphenol A extraction from source water: computational, spectroscopic, and analytical studies. J Separ Sci 46:2300012. https://doi.org/10.1002/jssc.20230001210.1002/jssc.202300012 ↗
54. Petersson GA, Al-Laham MA (1991) A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms. J Chem Phys 94:6081–6090. https://doi.org/10.1063/1.46044710.1063/1.460447 ↗