Influence of H2O and H2S on the composition, activity, and stability of sulfided Mo, CoMo, and NiMo supported on MgAl2O4 for hydrodeoxygenation of ethylene glycol

Dabros, Trine Marie Hartmann; Gaur, Abhijeet; Pintos, Delfina Garcia; Sprenger, Paul; Høj, Martin; Hansen, Thomas Willum; Studt, Felix; Gabrielsen, Jostein; Grunwaldt, Jan-Dierk; Jensen, Anker Degn

doi:10.1016/j.apcata.2017.12.008

Title: Influence of H₂O and H₂S on the composition, activity, and stability of sulfided Mo, CoMo, and NiMo supported on MgAl₂O₄ for hydrodeoxygenation of ethylene glycol

Journal Article · Sun Dec 10 00:00:00 EST 2017 · Applied Catalysis. A, General

DOI:https://doi.org/10.1016/j.apcata.2017.12.008· OSTI ID:1425962

Dabros, Trine Marie Hartmann ^[1]; Gaur, Abhijeet ^[2]; Pintos, Delfina Garcia ^[3]; Sprenger, Paul ^[2]; Høj, Martin ^[1]; Hansen, Thomas Willum ^[4]; Studt, Felix ^[5]; Gabrielsen, Jostein ^[6]; Grunwaldt, Jan-Dierk ^[7]; Jensen, Anker Degn ^[1]

Technical Univ. of Denmark, Lyngby (Denmark). Dept. of Chemical and Biochemical Engineering
Karlsruhe Inst. of Technology (KIT) (Germany). Inst. for Chemical Technology and Polymer Chemistry
SLAC National Accelerator Lab., Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis
Technical Univ. of Denmark (DTU), Lyngby (Denmark). Center for Electron Nanoscopy
SLAC National Accelerator Lab., Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis; Karlsruhe Inst. of Technology (KIT) (Germany). Inst. of Catalysis Research and Technology
Haldor Topsoe A/S, Lyngby (Denmark)
Karlsruhe Inst. of Technology (KIT) (Germany). Inst. for Chemical Technology and Polymer Chemistry; Karlsruhe Inst. of Technology (KIT) (Germany). Inst. of Catalysis Research and Technology

Here in this work, density functional theory (DFT), catalytic activity tests, and in-situ X-ray absorption spectroscopy (XAS) was performed to gain detailed insights into the activity and stability of MoS₂, Ni-MoS₂, and Co-MoS₂ catalysts used for hydrodeoxygenation (HDO) of ethylene glycol upon variation of the partial pressures of H₂O and H₂S. The results show high water tolerance of the catalysts and highlight the importance of promotion and H₂S level during HDO. DFT calculations unraveled that the active edge of MoS₂ could be stabilized against SO exchanges by increasing the partial pressure of H₂S or by promotion with either Ni or Co. The Mo, NiMo, and CoMo catalysts of the present study were all active and fairly selective for ethylene glycol HDO at 400 °C, 27 bar H₂, and 550–2200 ppm H₂S, and conversions of ≈50–100%. The unpromoted Mo/MgAl₂O₄ catalyst had a lower stability and activity per gram catalyst than the promoted analogues. The NiMo and CoMo catalysts produced ethane, ethylene, and C1 cracking products with a C₂/C₁ ratio of 1.5–2.0 at 550 ppm H₂S. This ratio of HDO to cracking could be increased to ≈2 at 2200 ppm H₂S which also stabilized the activity. Removing H₂S from the feed caused severe catalyst deactivation. Both DFT and catalytic activity tests indicated that increasing the H₂S concentration increased the concentration of SH groups on the catalyst, which correspondingly activated and stabilized the catalytic HDO performance. In-situ XAS further supported that the catalysts were tolerant towards water when exposed to increasing water concentration with H2O/H2S ratios up to 300 at 400–450 °C. Raman spectroscopy and XAS showed that MoS2 was present in the prepared catalysts as small and highly dispersed particles, probably owing to a strong interaction with the support. Linear combination fitting (LCF) analysis of the X-ray absorption near edge structure (XANES) spectra obtained during in-situ sulfidation showed that Ni was sulfided faster than Mo and CoMo, and that Mo was sulfided faster when promoted with Ni. Extended X-ray absorption fine structure (EXAFS) results showed the presence of MoS₂ in all sulfided catalysts. Lastly, sulfided CoMo was present as a mixture of CoMoS and Co₉S₈, whereas sulfided NiMo was present as NiMoS.

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Research Organization:: SLAC National Accelerator Lab., Menlo Park, CA (United States)

Sponsoring Organization:: USDOE; Danish Council for Strategic Research

Grant/Contract Number:: AC02-76SF00515; 1377-00025A

OSTI ID:: 1425962

Journal Information:: Applied Catalysis. A, General, Vol. 551, Issue C; ISSN 0926-860X

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 24 works

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EXAFS Studies on the Formation of MoS2 Nanowires Seo, Hye-Ryun; Lee, Yong-Kul Journal of the Korean Physical Society, Vol. 59, Issue 2(2) https://doi.org/10.3938/jkps.59.730	journal	August 2011
EXAFS determination of the structure of cobalt in carbon-supported cobalt and cobalt-molybdenum sulfide hydrodesulfurization catalysts Bouwens, S. M. A. M.; Van Veen, J. A. R.; Koningsberger, D. C. The Journal of Physical Chemistry, Vol. 95, Issue 1 https://doi.org/10.1021/j100154a028	journal	January 1991
Influence of the Preparation Conditions of Oxidic NiMo/Al ₂ O ₃ Catalysts on the Sulfidation Ability: A Quick-XAS and Raman Spectroscopic Study Rochet, Amélie; Baubet, Bertrand; Moizan, Virginie The Journal of Physical Chemistry C, Vol. 119, Issue 42 https://doi.org/10.1021/acs.jpcc.5b06219	journal	October 2015
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Reactions of methyl heptanoate hydrodeoxygenation on sulphided catalysts Şenol, O. İ.; Ryymin, E. -M.; Viljava, T. -R. Journal of Molecular Catalysis A: Chemical, Vol. 268, Issue 1-2 https://doi.org/10.1016/j.molcata.2006.12.006	journal	May 2007

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The Influence of Active Phase Loading on the Hydrodeoxygenation (HDO) of Ethylene Glycol over Promoted MoS2/MgAl2O4 Catalysts Dabros, Trine M. H.; Kramer, Hendrik; Høj, Martin Topics in Catalysis, Vol. 62, Issue 7-11 https://doi.org/10.1007/s11244-019-01169-y	journal	April 2019
Hydrodeoxygenation (HDO) of Aliphatic Oxygenates and Phenol over NiMo/MgAl2O4: Reactivity, Inhibition, and Catalyst Reactivation Dabros, Trine Marie Hartmann; Andersen, Mads Lysgaard; Lindahl, Simon Brædder Catalysts, Vol. 9, Issue 6 https://doi.org/10.3390/catal9060521	journal	June 2019
Hydrodeoxygenation (HDO) of aliphatic oxygenates and phenol over NiMo/MgAl$_{2}$O$_{4}$: Reactivity, inhibition, and catalyst reactivation Dabros, T. M. H.; Andersen, M. L.; Lindahl, S. B. Karlsruhe https://doi.org/10.5445/ir/1000097265	text	January 2019
The Influence of Active Phase Loading on the Hydrodeoxygenation (HDO) of Ethylene Glycol over Promoted MoS$_{2}$/MgAl$_{2}$O$_{4}$ Catalysts Dabros, T. M. H.; Kramer, H.; Høj, M. Karlsruhe https://doi.org/10.5445/ir/1000095136	text	January 2019

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Title: Influence of H₂O and H₂S on the composition, activity, and stability of sulfided Mo, CoMo, and NiMo supported on MgAl₂O₄ for hydrodeoxygenation of ethylene glycol