Influence of sulfur vacancy on thiophene hydrodesulfurization mechanism at different MoS 2 edges: A DFT study

Zheng, Peng; Duan, Aijun; Chi, Kebin; Zhao, Liang; Zhang, Chunyun; Chen, Xu; Zhao, Zhen; Song, Weiyu; Wang, Xilong; Fan, Jie

doi:10.1016/j.ces.2017.02.037

Cited by 64 publications

(30 citation statements)

References 43 publications

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“…Furthermore, MoS 2 is a cost‐effective and robust catalyst, which has displayed a highly effective catalytic effect in several important reactions including the oxygen evolution reaction, oxygen reduction reaction, and hydrogen evolution reaction . It has been reported that sulfur vacancies formed at the edges of Mo and S were favorable to hydrodesulfurization reactions, which shows their significant potential as electrocatalysts for Li–S batteries . Arava and co‐workers reported the privileged adsorption and successive conversion of LiPSs by electrocatalytic MoS 2 atomic layers .…”

Section: Introductionmentioning

confidence: 68%

“…[25,26] It hasb een reportedt hat sulfur vacancies formed at the edges of Mo and Sw ere favorable to hydrodesulfurization reactions, which shows their significant potentiala se lectrocatalysts for Li-S batteries. [27] Arava and co-workersr eported the privilegeda dsorption and successive conversion of LiPSs by electrocatalytic MoS 2 atomicl ayers. [28] Lee and co-workers also used sulfur-deficient MoS 2 nanoflakes to catalyze LiPSs reactions in Li-S batteries.…”

Section: Introductionmentioning

confidence: 99%

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Rational Fabrication of Nitrogen and Sulfur Codoped Carbon Nanotubes/MoS₂ for High‐Performance Lithium–Sulfur Batteries

Xiang

Wen

et al. 2019

ChemSusChem

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Section: Introductionmentioning

confidence: 68%

Section: Introductionmentioning

confidence: 99%

Rational Fabrication of Nitrogen and Sulfur Codoped Carbon Nanotubes/MoS₂ for High‐Performance Lithium–Sulfur Batteries

Xiang

Wen

et al. 2019

ChemSusChem

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“…Figs. 1 and 2) [19][20][21][22]. However, there has been considerable debate regarding the mechanism of thiophene HDS.…”

Section: Sulfur Distribution Changes Via Hdsmentioning

confidence: 99%

“…There are two pathways for the sulfur removal from thiophene during HDS: hydrogenation (HYD) and direct desulfurization (DDS) (Figs. 1 and 2) [19][20][21][22]. However, the mechanism of HDS is highly dependent on the interaction of sulfides and catalysts, it is influenced by many factors such as the sulfur's adsorption position as well as its adsorption state and the sulfur vacancies formed on the catalyst [18,[22][23][24][25][26].…”

Section: Introductionmentioning

confidence: 99%

Experimental and theoretical study of microwave enhanced catalytic hydrodesulfurization of thiophene in a continuous-flow reactor

Shang

Yue

et al. 2019

Front. Chem. Sci. Eng.

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Hydrodesulfurization (HDS) of thiophene, as a gasoline model oil, over an industrial Ni-Mo/Al 2 O 3 catalyst was investigated in a continuous system under microwave irradiation. The HDS efficiency was much higher (5%-14%) under microwave irradiation than conventional heating. It was proved that the reaction was enhanced by both microwave thermal and non-thermal effects. Microwave selective heating caused hot spots inside the catalyst, thus improved the reaction rate. From the analysis of the non-thermal effect, the molecular collisions were significantly increased under microwave irradiation. However, instead of being reduced, the apparent activation energy increased. This may be due to the microwave treatment hindering the adsorption though upright S-bind (η 1 ) and enhancing the parallel adsorption (η 5 ), both adsorptions were considered to favor to the direct desulfurization route and the hydrogenation route respectively. Therefore, the HDS process was considered to proceed along the hydrogenation route under microwave irradiation.

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“…Molecular modeling can explain the catalytic reaction mechanism at the molecular level . For hydrogenation catalysts, P. Zheng et al studied mechanism of vacancies on the surface of stabilized MoS 2 by molecular simulation to elucidate the relationship between catalyst structure and its performance. Waghmod et al investigated the formation of xylene by selective electrophilic substitution of various isomers of xylene on ZSM‐5, mordenite, and MCM‐22 zeolites by molecular simulation.…”

Section: Introductionmentioning

confidence: 99%

Molecular simulation of hydrodesulfurization of coal tar using Pd/ZSM‐5/γ‐Al₂O₃ catalyst

Chu

Wang

Meng

et al. 2019

Asia-Pacific J Chem Eng

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In this study, all‐atom model of Pd/ZSM‐5/γ‐Al2O3 was developed and validated by comparing the experimental results of nitrogen adsorption isotherm, pore structure parameters, and powder X‐ray diffraction to our simulation results. Coal tar was simulated using dibenzothiophene (DBT), and tetralin (THN) in our study, and the product of coal tar hydrodesulfurization was modeled by H2S and n‐hexane (Hex). The adsorption and diffusion of the DBT, THN, and Hex on Pd/ZSM‐5/γ‐Al2O3 were investigated, and the simulation results were verified by differential thermogravimetric and X‐ray photoelectron spectroscopy results. The results demonstrated that DBT and THN mainly adsorbed to mesopores, and part of THN could also adsorb to micropores. Note that the mesopores allow the reactions of DBT, THN, and Hex to take place as they have large enough size, and micropores limit those reactions as those model molecules hardly adsorbed to micropores. In addition the acidity of the carrier weakens the heat of adsorption of H2S, making it easier to diffuse out of the catalyst and protect the active site. And our simulation results also show that the diffusion coefficient of H2S was much higher than other chemicals. As a consequence, the multichannel design and the choice of acidic carrier improved the sulfur tolerance of the catalyst.

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Influence of sulfur vacancy on thiophene hydrodesulfurization mechanism at different MoS 2 edges: A DFT study

Cited by 64 publications

References 43 publications

Rational Fabrication of Nitrogen and Sulfur Codoped Carbon Nanotubes/MoS₂ for High‐Performance Lithium–Sulfur Batteries

Rational Fabrication of Nitrogen and Sulfur Codoped Carbon Nanotubes/MoS₂ for High‐Performance Lithium–Sulfur Batteries

Experimental and theoretical study of microwave enhanced catalytic hydrodesulfurization of thiophene in a continuous-flow reactor

Molecular simulation of hydrodesulfurization of coal tar using Pd/ZSM‐5/γ‐Al₂O₃ catalyst

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Influence of sulfur vacancy on thiophene hydrodesulfurization mechanism at different MoS 2 edges: A DFT study

Cited by 64 publications

References 43 publications

Rational Fabrication of Nitrogen and Sulfur Codoped Carbon Nanotubes/MoS2 for High‐Performance Lithium–Sulfur Batteries

Rational Fabrication of Nitrogen and Sulfur Codoped Carbon Nanotubes/MoS2 for High‐Performance Lithium–Sulfur Batteries

Experimental and theoretical study of microwave enhanced catalytic hydrodesulfurization of thiophene in a continuous-flow reactor

Molecular simulation of hydrodesulfurization of coal tar using Pd/ZSM‐5/γ‐Al2O3 catalyst

Contact Info

Product

Resources

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Rational Fabrication of Nitrogen and Sulfur Codoped Carbon Nanotubes/MoS₂ for High‐Performance Lithium–Sulfur Batteries

Rational Fabrication of Nitrogen and Sulfur Codoped Carbon Nanotubes/MoS₂ for High‐Performance Lithium–Sulfur Batteries

Molecular simulation of hydrodesulfurization of coal tar using Pd/ZSM‐5/γ‐Al₂O₃ catalyst