Adsorption structures of heterocyclic sulfur compounds on Cu(I)Y zeolite: a first principle study

Liú, Dan; Song, Lijuan; Gui, Jianzhou; Shi, Lei; Sun, Zhiwei

doi:10.1016/s0167-2991(07)81049-4

Cited by 8 publications

(7 citation statements)

References 27 publications

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“…and sulfur [44]. The optimum Al loading of 2.5 wt.% was observed for best adsorption efficiency in this study perhaps because it contained a well balance in micropore (that harbours the acid sites) and mesopore (that enables accessibility of the large sulfur molecule to the acid sites) as shown by the HF values in Table 1.…”

Section: P-complexation and Acid-base Interaction Between Aluminiummentioning

confidence: 62%

Influence of aluminium impregnation on activated carbon for enhanced desulfurization of DBT at ambient temperature: Role of surface acidity and textural properties

Ganiyu

Alhooshani

Sulaiman

et al. 2016

Chemical Engineering Journal

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Section: P-complexation and Acid-base Interaction Between Aluminiummentioning

confidence: 62%

Influence of aluminium impregnation on activated carbon for enhanced desulfurization of DBT at ambient temperature: Role of surface acidity and textural properties

Ganiyu

Alhooshani

Sulaiman

et al. 2016

Chemical Engineering Journal

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“…In previous research, molecule simulation methods have been successfully applied to obtain the adsorption behaviours of sulphur‐ and nitrogen‐containing compounds on zeolites. [ 19,23–25 ] The DMol3 module in the Accelrys (now BIOVIA) Materials Studios 3.1 package was used to estimate interaction energies of quinoline onto adsorption sites using DFT. Exchange correlation function, basis set, and cluster model were used based on previous studies in Cu(I)Y adsorption simulation.…”

Section: Methodsmentioning

confidence: 99%

“…Exchange correlation function, basis set, and cluster model were used based on previous studies in Cu(I)Y adsorption simulation. [ 24,26 ] Figure 1 shows the NaX, NiX, ZnX, and CrX cluster model used in this study. In adsorption simulations, quinoline was totally optimized, whereas for the zeolite cluster, partial optimization was used.…”

Section: Methodsmentioning

confidence: 99%

Quinoline adsorption from organic phase on X‐type zeolites: Experimental and DFT study

Ofoghi

Soleimani

Ravanchi³

2021

Can J Chem Eng

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In this study, the adsorptive denitrogenation from organic phase over zeolite adsorbents was studied by batch adsorption experiments. An appropriate amount of quinoline as a nitrogen‐containing compound was dissolved in iso‐octane and utilized as feed. The physicochemical properties of the adsorbents were characterized by X‐ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), N2 physical adsorption, and energy‐dispersive X‐ray spectroscopy (EDS). The NiX zeolites showed a higher ion‐exchange degree and lower crystallinity. The maximum adsorption capacity and kinetic constant of CrX zeolite as compared to NaX zeolite were improved by 10% and 70%, respectively. Based on the kinetic and thermodynamic studies, it was found that CrX zeolite is a very efficient adsorbent for the removal of quinoline from iso‐octane. Also, the underlying mechanism for quinoline adsorption on parent X and ion‐exchanged zeolite was investigated by the density functional theory (DFT) method. DFT results indicated that among all the cations in zeolites, Cr3+ shows the strongest interaction with nitrogen in the quinoline molecule. The used parent NaX and ion‐exchanged zeolite can also be regenerated by ethanol elution and heating at 573 K, and 65% to 90% of the adsorption capacity of the zeolites was regenerated by these methods.

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“…Thus the principle of like charges repel might prevent the adsorption of 1-methylisoquinoline onto the carbon surface. Liu et al used DFT theoretical approach to explain selective adsorption capacity of Cu(I)zeolite adsorbent over heterocyclic nitrogen compounds in terms of adsorption energy in that energetically preferential adsorbate adsorbed on the adsorbent surface which could also be the reason why AC-N-Mo was very selective towards DBT (energetically favorable) in the presence of competitive nitrogen-containing compound (Liu et al 2007(Liu et al , 2008.…”

Section: Adsorption Performance As a Function Of Sorbent Dosagementioning

confidence: 99%

“…The conventional hydrodesulfurization (HDS) technology, developed in 1930s, is largely utilized in the re neries to remove compounds of sulfur available in crude oil distillates (Song 2007). Although, HDS is an excellent desulfurization technology especially for disul des, sul des, thiols, and mercaptans, its activity towards thiophene and its alkylated derivatives is energy and cost intensive, especially towards achieving ultra-deep desulfurization (Sadare and Daramola 2019).…”

Section: Introductionmentioning

confidence: 99%

Synergy Effect of Nitrogen and Molybdenum on Activated Carbon Matrix for Selective Adsorptive Desulfurization: Insights into Surface Chemistry Modification

Azeez

Tanimu

Alhooshani

et al. 2021

Preprint

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This study reports the synthesis of mesoporous metal-modified nitrogen doped activated carbon (AC-N-Mo) from date seeds by ZnCl2 activation and its applicability for selective adsorptive desulfurization of dibenzothiophene (DBT). The AC-N-Mo exhibits higher adsorption capacity for DBT at 100 mg-S/L with the maximum value of 99.7% corresponding to 19.94 mg-S/g at room temperature than the unmodified carbon with 17.96 mg-S/g despite its highest surface area and pore volume of 1027 m2g− 1 and 0.55 cm3g− 1 respectively. The adsorption capacity breakthrough follows the order AC-N-Mo > AC-Mo > AC > AC-N. AC-N-Mo also displayed excellent selectivity in the presence of aromatics (toluene, naphthalene and 1-methylisoquinoline). The enhancement in the DBT uptake capacities of AC-N-Mo is attributed to synergy effect of nitrogen heteroatom that aid well dispersion of molybdenum nanoparticles on carbon surface thereby improving its surface chemistry and promising textural characteristics. The kinetic studies showed that the DBT adsorption proceeds via pseudo-second order kinetics while the isotherm revealed that both Freundlich and Langmuir fit the data but Freundlich fit the data more accurately for the best performing adsorbent. The physico-chemical properties (surface area, pore volume, carbon content, particle size etc.) of as-prepared adsorbents namely; AC, AC-N, AC-N-Mo and AC-Mo were characterized by N2- physisorption, X-ray Diffraction (XRD), X-ray Photoelectron Spectroscopy (XPS), Scanning Electron Spectroscopy/Energy Dispersive Spectroscopy (SEM/EDS), Raman Spectroscopy (RS), Fourier Transform Infrared Spectroscopy (FTIR) and Ammonia-Temperature-Programmed Desorption (NH3-TPD).

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Adsorption structures of heterocyclic sulfur compounds on Cu(I)Y zeolite: a first principle study

Cited by 8 publications

References 27 publications

Influence of aluminium impregnation on activated carbon for enhanced desulfurization of DBT at ambient temperature: Role of surface acidity and textural properties

Influence of aluminium impregnation on activated carbon for enhanced desulfurization of DBT at ambient temperature: Role of surface acidity and textural properties

Quinoline adsorption from organic phase on X‐type zeolites: Experimental and DFT study

Synergy Effect of Nitrogen and Molybdenum on Activated Carbon Matrix for Selective Adsorptive Desulfurization: Insights into Surface Chemistry Modification

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