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Learning from the past: Are catalyst design principles transferrable between hydrodesulfurization and deoxygenation?
Author(s) -
Kasiraju Sashank,
Grabow Lars C.
Publication year - 2018
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.16151
Subject(s) - hydrodesulfurization , hydrodeoxygenation , catalysis , deoxygenation , chemistry , endothermic process , thiophene , molybdenum disulfide , chemical engineering , molybdenum , inorganic chemistry , organic chemistry , selectivity , adsorption , engineering
Molybdenum‐oxide (MoO 3 ) 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 MoO 3 (010) facet and contrast our results with prior work on hydrodesulfurization (HDS) of thiophene over MoS 2 model catalysts. The potential energy diagram for HDO over a realistically terminated MoO 3 (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 MoO 3 and HDS over MoS 2 exhibit mechanistic similarities, which suggests that knowledge transfer from the mature HDS system to the emerging field of HDO catalysis is possible. For example, transition metal promotion of MoO 3 resulted in an improvement of the kinetics and thermodynamics of oxygen vacancy formation, similar to Co and Ni promotion of MoS 2 . © 2018 American Institute of Chemical Engineers AIChE J , 64: 3121–3133, 2018