Adsorption of linear and cyclic pentasiloxanes onto MCM-41: Experimental and computational studies
In this work MCM-41 solid was evaluated for the adsorption of dodecamethylpentasiloxane (L5) and decamethylcyclopentasiloxane (D5) siloxanes. The adsorbent was synthesized at room temperature using the sol-gel method and characterized by X-ray diffraction (XRD), scanning electron microscopy coupled...
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Elsevier
2025-01-01
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| Series: | Results in Surfaces and Interfaces |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666845924002022 |
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| author | Camila M.A.C. Alves Júlia F. Alves Lucas L. Bezerra Leonardo P. da Silva Norberto K.V. Monteiro Raimundo C. Rabelo-Neto Rinaldo S. Araújo Mona Lisa M. Oliveira |
| author_facet | Camila M.A.C. Alves Júlia F. Alves Lucas L. Bezerra Leonardo P. da Silva Norberto K.V. Monteiro Raimundo C. Rabelo-Neto Rinaldo S. Araújo Mona Lisa M. Oliveira |
| author_sort | Camila M.A.C. Alves |
| collection | DOAJ |
| description | In this work MCM-41 solid was evaluated for the adsorption of dodecamethylpentasiloxane (L5) and decamethylcyclopentasiloxane (D5) siloxanes. The adsorbent was synthesized at room temperature using the sol-gel method and characterized by X-ray diffraction (XRD), scanning electron microscopy coupled to energy dispersive X-Ray spectroscopy (SEM-EDS), Fourier transform infrared spectroscopy (FTIR) and N2 adsorption-desorption at 77 K. Adsorption equilibrium and kinetic studies were performed in isooctane at 25 °C in single and binary modes. The equilibrium data by Langmuir isotherm showed maximum adsorption capacity (qmax) of 0.058 mmol g−1 (22.3 mg g−1) and 0.019 mmol g−1 (7.05 mg g−1) for single mode of L5 and D5, respectively, while in binary mode these values were 0.054 (20.8 mg g−1) and 0.032 mmol g−1 (11.9 mg g−1) for L5 and D5, respectively. The adsorption kinetics in both contact modes were typically of pseudo-first order. DFT simulations to calculate the adsorption energies between the ligands (siloxanes) and the receptor (MCM-41) showed a value of −0.76 eV for the MCM-L5 system, which is much higher than that found for MCM-D5 (−0.50 eV). This base research is important from an environmental and technological perspective, in which researchers will use the initial values obtained in this research to optimize the adsorbent matrix with an infinite number of modifications that can be made. |
| format | Article |
| id | doaj-art-2912de09c54e4dc586142b1eba974bbb |
| institution | DOAJ |
| issn | 2666-8459 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Surfaces and Interfaces |
| spelling | doaj-art-2912de09c54e4dc586142b1eba974bbb2025-08-20T02:57:33ZengElsevierResults in Surfaces and Interfaces2666-84592025-01-011810038210.1016/j.rsurfi.2024.100382Adsorption of linear and cyclic pentasiloxanes onto MCM-41: Experimental and computational studiesCamila M.A.C. Alves0Júlia F. Alves1Lucas L. Bezerra2Leonardo P. da Silva3Norberto K.V. Monteiro4Raimundo C. Rabelo-Neto5Rinaldo S. Araújo6Mona Lisa M. Oliveira7Universidade Estadual do Ceará, Campus do Itaperi, Centro de Ciências e Tecnologia, Fortaleza, Ceará, Brazil; Corresponding author.Instituto Federal do Ceará, Campus de Fortaleza, Departamento de Química e Meio Ambiente, Fortaleza, Ceará, BrazilUniversidade Federal do Ceará, Campus do Pici, Departamento de Química Analítica e Físico-Química, Fortaleza, Ceará, BrazilUniversidade Federal do Ceará, Campus do Pici, Departamento de Química Analítica e Físico-Química, Fortaleza, Ceará, BrazilUniversidade Federal do Ceará, Campus do Pici, Departamento de Química Analítica e Físico-Química, Fortaleza, Ceará, BrazilInstituto Nacional de Tecnologia, Rio de Janeiro, Rio de Janeiro, BrazilInstituto Federal do Ceará, Campus de Fortaleza, Departamento de Química e Meio Ambiente, Fortaleza, Ceará, BrazilUniversidade Estadual do Ceará, Campus do Itaperi, Centro de Ciências e Tecnologia, Fortaleza, Ceará, BrazilIn this work MCM-41 solid was evaluated for the adsorption of dodecamethylpentasiloxane (L5) and decamethylcyclopentasiloxane (D5) siloxanes. The adsorbent was synthesized at room temperature using the sol-gel method and characterized by X-ray diffraction (XRD), scanning electron microscopy coupled to energy dispersive X-Ray spectroscopy (SEM-EDS), Fourier transform infrared spectroscopy (FTIR) and N2 adsorption-desorption at 77 K. Adsorption equilibrium and kinetic studies were performed in isooctane at 25 °C in single and binary modes. The equilibrium data by Langmuir isotherm showed maximum adsorption capacity (qmax) of 0.058 mmol g−1 (22.3 mg g−1) and 0.019 mmol g−1 (7.05 mg g−1) for single mode of L5 and D5, respectively, while in binary mode these values were 0.054 (20.8 mg g−1) and 0.032 mmol g−1 (11.9 mg g−1) for L5 and D5, respectively. The adsorption kinetics in both contact modes were typically of pseudo-first order. DFT simulations to calculate the adsorption energies between the ligands (siloxanes) and the receptor (MCM-41) showed a value of −0.76 eV for the MCM-L5 system, which is much higher than that found for MCM-D5 (−0.50 eV). This base research is important from an environmental and technological perspective, in which researchers will use the initial values obtained in this research to optimize the adsorbent matrix with an infinite number of modifications that can be made.http://www.sciencedirect.com/science/article/pii/S2666845924002022SiloxanesAdsorptionMCM-41DFT simulations |
| spellingShingle | Camila M.A.C. Alves Júlia F. Alves Lucas L. Bezerra Leonardo P. da Silva Norberto K.V. Monteiro Raimundo C. Rabelo-Neto Rinaldo S. Araújo Mona Lisa M. Oliveira Adsorption of linear and cyclic pentasiloxanes onto MCM-41: Experimental and computational studies Results in Surfaces and Interfaces Siloxanes Adsorption MCM-41 DFT simulations |
| title | Adsorption of linear and cyclic pentasiloxanes onto MCM-41: Experimental and computational studies |
| title_full | Adsorption of linear and cyclic pentasiloxanes onto MCM-41: Experimental and computational studies |
| title_fullStr | Adsorption of linear and cyclic pentasiloxanes onto MCM-41: Experimental and computational studies |
| title_full_unstemmed | Adsorption of linear and cyclic pentasiloxanes onto MCM-41: Experimental and computational studies |
| title_short | Adsorption of linear and cyclic pentasiloxanes onto MCM-41: Experimental and computational studies |
| title_sort | adsorption of linear and cyclic pentasiloxanes onto mcm 41 experimental and computational studies |
| topic | Siloxanes Adsorption MCM-41 DFT simulations |
| url | http://www.sciencedirect.com/science/article/pii/S2666845924002022 |
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