Theoretical investigation on the inert pair effect of Ga on both the Ga-Ni-Mo-S nanocluster and the direct desulfurization of 4,6-dimethyldibenzothiophene

Fan, Fei; Chen, Zhiping; Zhou, Anning; Yang, Zhiyuan; Zhang, Yating; He, Xu; Kang, Jie; Zhou, Wenwu

doi:10.1016/j.fuel.2022.126351

Cited by 35 publications

(6 citation statements)

References 71 publications

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“…The f w values of different catalysts decreased in the following order: Cat-Y (0.34) ≈ Cat-10Y-S (0.34) > Cat-8Y-S (0.33) > Cat-6Y-S (0.32) ≈ Cat-4Y-S (0.32) > Cat-Y + S (0.31) > Cat-S (0.30), which was in the same trend with the number of WS 2 slab stack increases and the f w values for each catalyst are not significantly different from each other. The Ni-modified coordination unsaturated W atoms at the edge sites with suitable stacking numbers (2–4) are the true hydrocracking active centers . Catalyst Cat-10Y-S has the highest active metal stacking number and dispersion, which is beneficial for forming active centers and thus has more “type II” NiWS active phases with high hydrotreating activity.…”

Section: Resultsmentioning

confidence: 99%

“…The Ni-modified coordination unsaturated W atoms at the edge sites with suitable stacking numbers (2−4) are the true hydrocracking active centers. 34 Catalyst Cat-10Y-S has the highest active metal stacking number and dispersion, which is beneficial for forming active centers and thus has more "type II" NiWS active phases with high hydrotreating activity.…”

Section: Physicochemical Characterization Of Synthesized Catalysts 32...mentioning

confidence: 99%

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Synthesis of Nanoporous Flower-like Y-SAPO-11 Composite Molecular Sieves for Hydrocracking of n-Hexadecane

Sun,

Wang,

Zhou

et al. 2024

ACS Appl. Nano Mater.

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Middle-distillate hydrocracking nanoporous catalysts with good cracking activity and isomerization activity were prepared to improve the middle distillates such as kerosene and diesel quality and yield. Using a hydrothermal method, we synthesized nanoporous flower-like xY-SAPO-11 composite molecular sieves with different weight percentages. For comparison, Y + SAPO-11 mechanical mixture were also prepared by mechanical mixing. A series of characterization methods were used to characterize the composites and mechanical mixture. Hydrocracking catalysts Cat-xY-S and Cat-Y + S were prepared with composites and mechanical mixture as the support acidic components, respectively, and their catalytic performance in hydrocracking was investigated. It is demonstrated that nanoporous composite molecular sieves perform differently from mechanical mixture regarding physicochemical and catalytic properties. The Y-SAPO-11 composite molecular sieves have larger pore volumes and pore sizes and lower acidity than the mechanically mixed molecular sieves with the same weight percentage. This is caused by the interaction between the SAPO-11 and Y phases. This interaction leads to the SAPO-11 and Y phases being combined by chemical bonding, forming a coordination structure of the framework elements. The composite molecular sieves exhibited higher yields of C 8 −C 12 products than mechanical mixtures in the hydrocracking reaction. When the Y-phase weight percentage was 61.7 wt %, i.e., the Cat-8Y-S catalyst with suitable cracking activity and isomerization activity, it had the highest isomerized C 8 −C 12 product yield of 33.1% at 360 °C while maintaining a high C 8 −C 12 product yield.

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Section: Resultsmentioning

confidence: 99%

Section: Physicochemical Characterization Of Synthesized Catalysts 32...mentioning

confidence: 99%

Synthesis of Nanoporous Flower-like Y-SAPO-11 Composite Molecular Sieves for Hydrocracking of n-Hexadecane

Sun,

Wang,

Zhou

et al. 2024

ACS Appl. Nano Mater.

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show abstract

“…The GGA-PBE functional was utilized to depict the electron exchange and correlation. [45][46][47] The wave functions were expanded using the DNP-4.4 le, which represents a localized basis set incorporating a polarization d-function. 48,49 The spin unrestricted was used in all the calculations because the four models are open-shell systems.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Co/Li₂S of chemical confinement decorated electrochemically stable Co(OH)F nanoarrays enabling dendrite-free flexible 3D Li anodes

Song,

Wang,

Qian

et al. 2024

J. Mater. Chem. A

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“…Diesel is still and will be an indispensable fuel in the domains of mechanical engineering and long-range transportation in the coming decades. , The removal of sulfur-containing compounds in diesel is the crucial step to produce a clean energy source in the petroleum industry. However, the currently employed hydrodesulfurization (HDS) technology in the industry requires both high pressure (∼6 MPa) and temperature (∼350 °C) to achieve ultradeep removal of aromatic sulfides, especially for 4,6-dimethyl-dibenzothiophen (4,6-DMDBT) with a high spatial hindrance effect, − which is inconsistent with the “dual carbon goals” promulgated by the country and around the world.…”

Section: Introductionmentioning

confidence: 99%

Crystal-Plane-Engineered TiO₂-Anchored Vanadium Single Atoms and Clusters for Boosting Ultradeep Aerobic Oxidative Desulfurization of Diesel

Cheng,

Zhang,

Zhang

et al. 2024

Inorg. Chem.

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The crystal plane effect has gained extensive attention in heterogeneous catalysis reactions; however, it is far from being systematically probed in titanium dioxide (TiO 2 )supported vanadium catalysts. Herein, a series of vanadium (V) single atoms and clusters anchored on TiO 2 with different crystal planes was fabricated by an improved "top-down" protocol. The dispersion state, electronic structure, and redox properties of the V single-atom and VO x cluster-supported catalysts were systematically analyzed by a series of characterization methods, including Xray absorption near edge structure (XANES) and density functional theory (DFT) calculations, and their catalytic performances were examined for aerobic oxidative desulfurization (AODS) of 4,6-dimethyl-dibenzothiophen (4,6-DMDBT) with O 2 as the oxidant. The results unveiled that the synergistic effect between the V single atom and the VO x cluster perceptibly promoted the catalytic performances of VO x /TiO 2 samples. Therein, VO x /TiO 2 -(001) shows the lowest apparent activation energy (E a ) value of 46.3 kJ/mol and the optimal AODS performance with complete 4,6-DMDBT conversion to 4,6-dimethyldibenzothiophene sulfone (4,6-DMDBTO 2 ) within 60 min at 120 °C as compared with VO x /TiO 2 -(101) (81.9 kJ/mol and 180 min) and VO x /TiO 2 -(100) (68.0 kJ/mol and 240 min), which should be attributed to its higher V 5+ /V 4+ ratio, the optimal redox behavior of the V species, the moderate adsorption energy between 4,6-DMDBT and VO x active centers, and the synthetic effect of V single atoms and VO x clusters. Moreover, VO x /TiO 2 -(001) exhibits robust durability in seven cycles of reuse, showcasing the potential for practical applications in the future.

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Theoretical investigation on the inert pair effect of Ga on both the Ga-Ni-Mo-S nanocluster and the direct desulfurization of 4,6-dimethyldibenzothiophene

Cited by 35 publications

References 71 publications

Synthesis of Nanoporous Flower-like Y-SAPO-11 Composite Molecular Sieves for Hydrocracking of n-Hexadecane

Synthesis of Nanoporous Flower-like Y-SAPO-11 Composite Molecular Sieves for Hydrocracking of n-Hexadecane

Co/Li₂S of chemical confinement decorated electrochemically stable Co(OH)F nanoarrays enabling dendrite-free flexible 3D Li anodes

Crystal-Plane-Engineered TiO₂-Anchored Vanadium Single Atoms and Clusters for Boosting Ultradeep Aerobic Oxidative Desulfurization of Diesel

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Theoretical investigation on the inert pair effect of Ga on both the Ga-Ni-Mo-S nanocluster and the direct desulfurization of 4,6-dimethyldibenzothiophene

Cited by 35 publications

References 71 publications

Synthesis of Nanoporous Flower-like Y-SAPO-11 Composite Molecular Sieves for Hydrocracking of n-Hexadecane

Synthesis of Nanoporous Flower-like Y-SAPO-11 Composite Molecular Sieves for Hydrocracking of n-Hexadecane

Co/Li2S of chemical confinement decorated electrochemically stable Co(OH)F nanoarrays enabling dendrite-free flexible 3D Li anodes

Crystal-Plane-Engineered TiO2-Anchored Vanadium Single Atoms and Clusters for Boosting Ultradeep Aerobic Oxidative Desulfurization of Diesel

Contact Info

Product

Resources

About

Co/Li₂S of chemical confinement decorated electrochemically stable Co(OH)F nanoarrays enabling dendrite-free flexible 3D Li anodes

Crystal-Plane-Engineered TiO₂-Anchored Vanadium Single Atoms and Clusters for Boosting Ultradeep Aerobic Oxidative Desulfurization of Diesel