Learning from the past: Are catalyst design principles transferrable between hydrodesulfurization and deoxygenation?

Kasiraju, Sashank; Grabow, Lars C.

doi:10.1002/aic.16151

Title: Learning from the past: Are catalyst design principles transferrable between hydrodesulfurization and deoxygenation?

Journal Article · 02 March 2018 · AIChE Journal

DOI: https://doi.org/10.1002/aic.16151 · OSTI ID:1656953

Kasiraju, Sashank ^[1];

^[2]

Univ. of Houston, TX (United States); University of Houston
Univ. of Houston, TX (United States)

Molybdenum-oxide (MoO₃) is a promising catalyst candidate for hydrodeoxygenation (HDO) of pyrolysis vapor or liquefaction products to renewable fuels or value-added chemicals. Density functional theory is used to study the mechanism and active site requirements for HDO of furan over the MoO₃(010) facet and contrast our results with prior work on hydrodesulfurization (HDS) of thiophene over MoS₂ model catalysts. The potential energy diagram for HDO over a realistically terminated MoO₃(010) surface facet reveals that the elementary reaction steps for deoxygenation are facile, but the formation of oxygen-vacancies is slow and endothermic. In general, HDO over MoO₃ and HDS over MoS₂ exhibit mechanistic similarities, which suggests that knowledge transfer from the mature HDS system to the emerging field of HDO catalysis is possible. For instance, transition metal promotion of MoO₃ resulted in an improvement of the kinetics and thermodynamics of oxygen vacancy formation, similar to Co and Ni promotion of MoS₂.

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Research Organization:: Univ. of Houston, TX (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; SC0011983

OSTI ID:: 1656953

Journal Information:: AIChE Journal, Journal Name: AIChE Journal Journal Issue: 8 Vol. 64; ISSN 0001-1541

Publisher:: American Institute of Chemical EngineersCopyright Statement

Country of Publication:: United States

Language:: English

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Nudged elastic band method for finding minimum energy paths of transitions JÓNsson, Hannes; Mills, Greg; Jacobsen, Karsten W. Proceedings of the International School of Physics, Classical and Quantum Dynamics in Condensed Phase Simulations https://doi.org/10.1142/9789812839664_0016	conference	November 2011
Texture and structural refinement using neutron diffraction data from molybdite (MoO ₃ ) and calcite (CaCO ₃ ) powders and a Ni-rich Ni _50.7 Ti _49.30 alloy Sitepu, Husin Powder Diffraction, Vol. 24, Issue 4 https://doi.org/10.1154/1.3257906	journal	December 2009
Hydrodeoxygenation of model compounds and catalytic systems for pyrolysis bio-oils upgrading He, Zhong; Wang, Xianqin Catalysis for Sustainable Energy, Vol. 1 https://doi.org/10.2478/cse-2012-0004	journal	January 2012
A DFT Study of CoMoS and NiMoS Catalysts: from Nano-Crystallite Morphology to Selective Hydrodesulfurization Krebs, E.; Daudin, A.; Raybaud, P. Oil & Gas Science and Technology - Revue de l'IFP, Vol. 64, Issue 6 https://doi.org/10.2516/ogst/2009004	journal	April 2009
A Rational Comparison of the Optimal Promoter Edge Decoration of HDT NiMoS vs CoMoS Catalysts Marchand, K.; Legens, C.; Guillaume, D. Oil & Gas Science and Technology - Revue de l'IFP, Vol. 64, Issue 6 https://doi.org/10.2516/ogst/2009037	journal	September 2009
On the Crystal Structure of Molybdenum Trioxide. Andersson, Georg; Magnéli, Arne; Sillén, Lars Gunnar Acta Chemica Scandinavica, Vol. 4 https://doi.org/10.3891/acta.chem.scand.04-0793	journal	January 1950

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09 BIOMASS FUELS
97 MATHEMATICS AND COMPUTING
catalysis
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hydrodeoxygenation
molybdenum oxide

Title: Learning from the past: Are catalyst design principles transferrable between hydrodesulfurization and deoxygenation?

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