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22.04.2019

Experimental and theoretical study of adsorptive interactions in diesel fuel desulfurization over Ag/MCM-41 adsorbent

verfasst von: Rafael Viana Sales, Heloise Oliveira Medeiros de Araújo Moura, Sergio Ruschi Bergamachi Silva, Miguel Angelo Fonseca de Souza, Leila Maria Aguilera Campos, Enrique Rodríguez-Castellón, Luciene Santos de Carvalho

Erschienen in: Adsorption | Ausgabe 2/2020

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Abstract

Molecular dynamics simulation performed by the DFT/ONIOM method and X-ray photoemission spectroscopy (XPS) data were employed for studying the adsorbate-adsorbent interaction system in diesel desulfurization over Ag/MCM-41 produced from beach sand silica (MPI). The morphology and structure of the materials were characterized via powder X-ray diffraction (XRD), scanning transmission electron microscopy (STEM) and field emission scanning electron microscopy (FESEM) together with energy dispersive spectrometry (EDS) analysis. The results proved a high dispersion of different Ag nanodomains onto MCM-41 and their chemical interaction with support and sulfur compounds by π-complexation. The best fit of kinetic and equilibrium data to pseudo-second order (R² > 0.99) and Langmuir models (R² > 0.98), respectively, demonstrate the occurrence of chemisorptive/catalytic interactions with organosulfur compounds, as seen in the XPS results. Its adsorption capacity (q_m = 31.25 mgS/g) was 10 times higher than that obtained for pure MCM-41 and double the q_m for Ag/MCM-41(C) adsorbent from commercial silica. The computational modeling approach provided valuable insight towards molecular level understanding of the mechanism in aromatic S-compounds adsorption over functionalized MCM-41 and the role of Ag species in this process.

Vorheriger Artikel Phenyl siloxane hybrid xerogels: structure and porous texture

Nächster Artikel Evaluation of the thermal regeneration of an amine-grafted mesoporous silica used for CO2/N2 separation

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Titel: Experimental and theoretical study of adsorptive interactions in diesel fuel desulfurization over Ag/MCM-41 adsorbent
verfasst von: Rafael Viana Sales
Heloise Oliveira Medeiros de Araújo Moura
Sergio Ruschi Bergamachi Silva
Miguel Angelo Fonseca de Souza
Leila Maria Aguilera Campos
Enrique Rodríguez-Castellón
Luciene Santos de Carvalho
Publikationsdatum: 22.04.2019
Verlag: Springer US
Erschienen in: Adsorption / Ausgabe 2/2020
Print ISSN: 0929-5607
Elektronische ISSN: 1572-8757
DOI: https://doi.org/10.1007/s10450-019-00088-4

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