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 · Sat Mar 03 00:00:00 EST 2018 · AIChE Journal

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

Kasiraju, Sashank ^[1];

^[1]

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

Grant/Contract Number:: SC0011983; AC02-05CH11231; AC02-06CH11357; ACI5681053575; ACI-1531814

OSTI ID:: 1656953

Alternate ID(s):: OSTI ID: 1429534

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

Publisher:: American Institute of Chemical EngineersCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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Theoretical and Experimental Studies of C–C versus C–O Bond Scission of Ethylene Glycol Reaction Pathways via Metal-Modified Molybdenum Carbides Yu, Weiting; Salciccioli, Michael; Xiong, Ke ACS Catalysis, Vol. 4, Issue 5 https://doi.org/10.1021/cs500124n	journal	April 2014
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