Poisoning of thiophene hydrodesulfurization by nitrogen compounds

LaVopa, V.; Satterfield, Charles N.

doi:10.1016/0021-9517(88)90328-4

Cited by 180 publications

(96 citation statements)

References 20 publications

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“…For these compounds, the adsorption structures are similar to those shown in Figure 3, which were obtained by using the GGA-PW91 functional for the energy minimization. For acridine, on the other hand, the net stabilization due to the inclusion of vdW interactions is 0.7 eV and the most stable structure in this case is a flat and parallel 39] adsorption mode as shown in Figure 9 (right), in contrast to the upright and perpendicular structure obtained using GGA-PW91 ( Figure 9 left and Figure 3).…”

Section: Effect Of Van Der Waal's Interactionsmentioning

confidence: 60%

“…38 Several experimental studies have been reported focusing on the effect of nitrogen-containing compounds on sulfur removal with model and industrial feeds. [39][40][41][42] Reaction inhibition studies have been used to calculate effective adsorption constants of various nitrogen-containing compounds on the catalyst assuming simple reaction models such as Langmuir-Hinshelwood expressions. Comparatively, very few theoretical studies have focused on inhibition effects of organonitrogen compounds on industrial catalysts.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption of nitrogen‐ and sulfur‐containing compounds on NiMoS for hydrotreating reactions: A DFT and vdW‐corrected study

Rangarajan

Mavrikakis

2015

AIChE Journal

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Adsorption of 35 molecules, comprising of organonitrogen and organosulfur compounds and hydrocarbons relevant to hydrotreating, was studied on the nickel-promoted metal edge of molybdenum sulfide catalysts using periodic DFT, accounting for van der Waals interactions in several cases. Basic molecules tend to adsorb via their nitrogen atoms directly on top of nickel atoms while nonbasic molecules adsorb via carbon atoms relatively weakly. Molecular size, electron density, and alkyl substitution affects binding at the GGA-PW91 level of theory. van der Waals corrections influence adsorption geometry and lead to significant additional stabilization of adsorbates. The differential binding energy of nitrogen-containing compounds decreases by 0.2-0.3 eV for each additional molecule added on the edge and their presence destabilizes the binding of organosulfur compounds by more than 0.2 eV. The inhibition of hydrodesulfurization is suggested to arise from site blocking and destabilization of reaction intermediates and transition states by organonitrogen compounds. V C 2015 American Institute of Chemical Engineers AIChE J, 61: [4036][4037][4038][4039][4040][4041][4042][4043][4044][4045][4046][4047][4048][4049][4050] 2015

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Section: Effect Of Van Der Waal's Interactionsmentioning

confidence: 60%

Section: Introductionmentioning

confidence: 99%

Adsorption of nitrogen‐ and sulfur‐containing compounds on NiMoS for hydrotreating reactions: A DFT and vdW‐corrected study

Rangarajan

Mavrikakis

2015

AIChE Journal

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“…28 Benzene and naphthalene represent weak inhibitors while pyridine and quinoline are much stronger inhibitors of HDS. 12,28,29 It is found that the adsorption of both aromatic and conjugated compounds on the MoS 2 basal plane is dominated by vdW interactions. Results from well defined ultrahigh vacuum surface science experiments 30 on the binding of butadiene and thiophene agree well with the theoretical results, thereby indicating that the vdW interaction for adsorption on MoS 2 based system is well described by the vdW-DF functional.…”

Section: Introductionmentioning

confidence: 99%

Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2

Moses

Mortensen

Lundqvist

et al. 2009

The Journal of Chemical Physics

109

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Accurate calculations of adsorption energies of cyclic molecules are of key importance in investigations of, e.g., hydrodesulfurization ͑HDS͒ catalysis. The present density functional theory ͑DFT͒ study of a set of important reactants, products, and inhibitors in HDS catalysis demonstrates that van der Waals interactions are essential for binding energies on MoS 2 surfaces and that DFT with a recently developed exchange-correlation functional ͑vdW-DF͒ accurately calculates the van der Waals energy. Values are calculated for the adsorption energies of butadiene, thiophene, benzothiophene, pyridine, quinoline, benzene, and naphthalene on the basal plane of MoS 2 , showing good agreement with available experimental data, and the equilibrium geometry is found as flat at a separation of about 3.5 Å for all studied molecules. This adsorption is found to be due to mainly van der Waals interactions. Furthermore, the manifold of adsorption-energy values allows trend analyses to be made, and they are found to have a linear correlation with the number of main atoms.

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“…There are a number of studies that aimed at examination of the effect of such species on the catalytic activity in HDS; those additive types studied were aromatics [4][5][6][7], hydroaromatics [8], nitrogen containing basic aromatic reagents [4,[9][10][11][12][13][14], and H 2 S gas [15][16][17][18][19]. The presence of all was determined to be detrimental for HDS processes when performed over supported catalysts.…”

Section: Introductionmentioning

confidence: 99%

The effect of additives on hydrodesulfurization of dibenzothiophene over bulk molybdenum sulfide: Increased catalytic activity in the presence of phenol

Gül

Atanur

Artok

et al. 2008

Fuel Processing Technology

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The effect of various additive organic reagents on the activation of MoS 3 as molybdenum sulfide catalyst precursor during hydrodesulfurization reaction of dibenzothiophene was studied. It was found that the presence of phenol or 1-naphthol greatly promoted the activity of the catalyst, while tetralin, 9,10-dihydrophenanthrene, ethylbenzene, and pyridine reagents were found to be detrimental for the activity of the catalyst.

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Poisoning of thiophene hydrodesulfurization by nitrogen compounds

Cited by 180 publications

References 20 publications

Adsorption of nitrogen‐ and sulfur‐containing compounds on NiMoS for hydrotreating reactions: A DFT and vdW‐corrected study

Adsorption of nitrogen‐ and sulfur‐containing compounds on NiMoS for hydrotreating reactions: A DFT and vdW‐corrected study

Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2

The effect of additives on hydrodesulfurization of dibenzothiophene over bulk molybdenum sulfide: Increased catalytic activity in the presence of phenol

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