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

Authors:
 [1]; ORCiD logo [1]
  1. Dept. of Chemical and Biomolecular Engineering, University of Houston, Houston TX 77204
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1429534
Grant/Contract Number:  
SC0011983
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
AIChE Journal
Additional Journal Information:
Journal Name: AIChE Journal Journal Volume: 64 Journal Issue: 8; Journal ID: ISSN 0001-1541
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Kasiraju, Sashank, and Grabow, Lars C. Learning from the past: Are catalyst design principles transferrable between hydrodesulfurization and deoxygenation?. United States: N. p., 2018. Web. doi:10.1002/aic.16151.
Kasiraju, Sashank, & Grabow, Lars C. Learning from the past: Are catalyst design principles transferrable between hydrodesulfurization and deoxygenation?. United States. doi:10.1002/aic.16151.
Kasiraju, Sashank, and Grabow, Lars C. Sun . "Learning from the past: Are catalyst design principles transferrable between hydrodesulfurization and deoxygenation?". United States. doi:10.1002/aic.16151.
@article{osti_1429534,
title = {Learning from the past: Are catalyst design principles transferrable between hydrodesulfurization and deoxygenation?},
author = {Kasiraju, Sashank and Grabow, Lars C.},
abstractNote = {},
doi = {10.1002/aic.16151},
journal = {AIChE Journal},
number = 8,
volume = 64,
place = {United States},
year = {2018},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1002/aic.16151

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Cited by: 1 work
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Works referenced in this record:

Hybrid routes to biofuels
journal, June 2007

  • Schmidt, Lanny D.; Dauenhauer, Paul J.
  • Nature, Vol. 447, Issue 7147
  • DOI: 10.1038/447914a

Density Functional Theory Study of Acetaldehyde Hydrodeoxygenation on MoO 3
journal, April 2011

  • Mei, Donghai; Karim, Ayman M.; Wang, Yong
  • The Journal of Physical Chemistry C, Vol. 115, Issue 16
  • DOI: 10.1021/jp200011j

Effect of water on the stability of Mo and CoMo hydrodeoxygenation catalysts: A combined experimental and DFT study
journal, August 2011


Chemical Titration and Transient Kinetic Studies of Site Requirements in Mo 2 C-Catalyzed Vapor Phase Anisole Hydrodeoxygenation
journal, June 2015


Temperature-programed reduction of molybdenum(VI) oxide and molybdenum(IV) oxide
journal, October 1985

  • Arnoldy, P.; De Jonge, J. C. M.; Moulijn, J. A.
  • The Journal of Physical Chemistry, Vol. 89, Issue 21
  • DOI: 10.1021/j100267a021

Projector augmented-wave method
journal, December 1994


Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study
journal, February 2000


Synthesis of Transportation Fuels from Biomass: Chemistry, Catalysts, and Engineering
journal, September 2006

  • Huber, George W.; Iborra, Sara; Corma, Avelino
  • Chemical Reviews, Vol. 106, Issue 9, p. 4044-4098
  • DOI: 10.1021/cr068360d

On the Crystal Structure of Molybdenum Trioxide.
journal, January 1950


Reduction and re-oxidation of molybdena and vanadia: DFT cluster model studies
journal, January 2005


Experimental and Computational Investigation of Acetic Acid Deoxygenation over Oxophilic Molybdenum Carbide: Surface Chemistry and Active Site Identity
journal, January 2016

  • Schaidle, Joshua A.; Blackburn, Jeffrey; Farberow, Carrie A.
  • ACS Catalysis, Vol. 6, Issue 2
  • DOI: 10.1021/acscatal.5b01930

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Properties of oxygen sites at the MoO3(010) surface: density functional theory cluster studies and photoemission experiments
journal, August 2001


Comparison of Reaction Pathways of Ethylene Glycol, Acetaldehyde, and Acetic Acid on Tungsten Carbide and Ni-Modified Tungsten Carbide Surfaces
journal, February 2012

  • Yu, Weiting; Mellinger, Zachary J.; Barteau, Mark A.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 9
  • DOI: 10.1021/jp210756f

Atmospheric Hydrodeoxygenation of Biomass Fast Pyrolysis Vapor by MoO 3
journal, August 2016


Ab initiomolecular dynamics for liquid metals
journal, January 1993


A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Decomposition of Furan on Pd(111)
journal, April 2012


Comparative atomic-scale analysis of promotional effects by late 3d-transition metals in MoS2 hydrotreating catalysts
journal, June 2010


Dipole correction for surface supercell calculations
journal, May 1999


Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
journal, December 2005

  • Heyden, Andreas; Bell, Alexis T.; Keil, Frerich J.
  • The Journal of Chemical Physics, Vol. 123, Issue 22
  • DOI: 10.1063/1.2104507

Oxidations carried out by means of vanadium oxide catalysts
journal, January 1954


Selective Hydrodeoxygenation of Biomass-Derived Oxygenates to Unsaturated Hydrocarbons using Molybdenum Carbide Catalysts
journal, April 2013


Influence of water in the deactivation of a sulfided NiMo/γ-Al2O3 catalyst during hydrodeoxygenation
journal, March 1994


Historical Developments in Hydroprocessing Bio-oils
journal, May 2007

  • Elliott, Douglas C.
  • Energy & Fuels, Vol. 21, Issue 3, p. 1792-1815
  • DOI: 10.1021/ef070044u

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Top ten fundamental challenges of biomass pyrolysis for biofuels
journal, January 2012

  • Mettler, Matthew S.; Vlachos, Dionisios G.; Dauenhauer, Paul J.
  • Energy & Environmental Science, Vol. 5, Issue 7
  • DOI: 10.1039/c2ee21679e

Mo2C catalyzed vapor phase hydrodeoxygenation of lignin-derived phenolic compound mixtures to aromatics under ambient pressure
journal, January 2016


Rational design of MoS 2 catalysts: tuning the structure and activity via transition metal doping
journal, January 2015

  • Tsai, Charlie; Chan, Karen; Nørskov, Jens K.
  • Catalysis Science & Technology, Vol. 5, Issue 1
  • DOI: 10.1039/C4CY01162G

Molybdenum Carbide as a Highly Selective Deoxygenation Catalyst for Converting Furfural to 2-Methylfuran
journal, April 2014


Superlinearly converging dimer method for transition state search
journal, January 2008

  • Kästner, Johannes; Sherwood, Paul
  • The Journal of Chemical Physics, Vol. 128, Issue 1
  • DOI: 10.1063/1.2815812

Thermal stability of porous MoOx and its catalytic property for the conversion of 2-propanol
journal, May 2001


Selective vapor-phase hydrodeoxygenation of anisole to benzene on molybdenum carbide catalysts
journal, November 2014


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Catalytic hydrodeoxygenation (HDO) of phenol over supported molybdenum carbide, nitride, phosphide and oxide catalysts
journal, March 2014


A Rational Comparison of the Optimal Promoter Edge Decoration of HDT NiMoS vs CoMoS Catalysts
journal, September 2009

  • Marchand, K.; Legens, C.; Guillaume, D.
  • Oil & Gas Science and Technology - Revue de l'IFP, Vol. 64, Issue 6
  • DOI: 10.2516/ogst/2009037

Optimization methods for finding minimum energy paths
journal, April 2008

  • Sheppard, Daniel; Terrell, Rye; Henkelman, Graeme
  • The Journal of Chemical Physics, Vol. 128, Issue 13
  • DOI: 10.1063/1.2841941

Paths to which the nudged elastic band converges
journal, February 2011

  • Sheppard, Daniel; Henkelman, Graeme
  • Journal of Computational Chemistry, Vol. 32, Issue 8
  • DOI: 10.1002/jcc.21748

Theoretical and Experimental Study of the Electronic Structures of MoO 3 and MoO 2
journal, March 2010

  • Scanlon, David O.; Watson, Graeme W.; Payne, D. J.
  • The Journal of Physical Chemistry C, Vol. 114, Issue 10
  • DOI: 10.1021/jp9093172

Synergies between Bio- and Oil Refineries for the Production of Fuels from Biomass
journal, September 2007

  • Huber, George W.; Corma, Avelino
  • Angewandte Chemie International Edition, Vol. 46, Issue 38, p. 7184-7201
  • DOI: 10.1002/anie.200604504

Effective hydrodeoxygenation of biomass-derived oxygenates into unsaturated hydrocarbons by MoO3 using low H2 pressures
journal, January 2013

  • Prasomsri, Teerawit; Nimmanwudipong, Tarit; Román-Leshkov, Yuriy
  • Energy & Environmental Science, Vol. 6, Issue 6, p. 1732-1738
  • DOI: 10.1039/c3ee24360e

Solid-state dimer method for calculating solid-solid phase transitions
journal, May 2014

  • Xiao, Penghao; Sheppard, Daniel; Rogal, Jutta
  • The Journal of Chemical Physics, Vol. 140, Issue 17
  • DOI: 10.1063/1.4873437

Reactivity and stability investigation of supported molybdenum oxide catalysts for the hydrodeoxygenation (HDO) of m-cresol
journal, November 2015


A generalized solid-state nudged elastic band method
journal, February 2012

  • Sheppard, Daniel; Xiao, Penghao; Chemelewski, William
  • The Journal of Chemical Physics, Vol. 136, Issue 7
  • DOI: 10.1063/1.3684549

Atomic-Scale Structure of Co–Mo–S Nanoclusters in Hydrotreating Catalysts
journal, January 2001

  • Lauritsen, J. V.; Helveg, S.; Lægsgaard, E.
  • Journal of Catalysis, Vol. 197, Issue 1
  • DOI: 10.1006/jcat.2000.3088

A review and perspective of recent bio-oil hydrotreating research
journal, January 2014

  • Zacher, Alan H.; Olarte, Mariefel V.; Santosa, Daniel M.
  • Green Chem., Vol. 16, Issue 2
  • DOI: 10.1039/C3GC41382A

A review of catalytic upgrading of bio-oil to engine fuels
journal, November 2011

  • Mortensen, P. M.; Grunwaldt, J.-D.; Jensen, P. A.
  • Applied Catalysis A: General, Vol. 407, Issue 1-2, p. 1-19
  • DOI: 10.1016/j.apcata.2011.08.046

Promoter Sensitive Shapes of Co(Ni)MoS Nanocatalysts in Sulfo-Reductive Conditions
journal, November 2002

  • Schweiger, Hannes; Raybaud, Pascal; Toulhoat, Hervé
  • Journal of Catalysis, Vol. 212, Issue 1
  • DOI: 10.1006/jcat.2002.3737

The inorganic crystal structure data base
journal, May 1983

  • Bergerhoff, G.; Hundt, R.; Sievers, R.
  • Journal of Chemical Information and Modeling, Vol. 23, Issue 2
  • DOI: 10.1021/ci00038a003

X-ray spectroscopic fingerprints of reactive oxygen sites at the MoO3(010) surface
journal, June 2007


Acid site densities and reactivity of oxygen-modified transition metal carbide catalysts
journal, December 2016


Location and coordination of promoter atoms in Co- and Ni-promoted MoS2-based hydrotreating catalysts
journal, July 2007


The (010) surface of α-MoO3, a DFT + U study
journal, January 2005

  • Coquet, Rudy; Willock, David J.
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 22
  • DOI: 10.1039/b511044k

"Special points for Brillouin-zone integrations"—a reply
journal, August 1977


A perspective on oxygenated species in the refinery integration of pyrolysis oil
journal, January 2014

  • Talmadge, Michael S.; Baldwin, Robert M.; Biddy, Mary J.
  • Green Chem., Vol. 16, Issue 2
  • DOI: 10.1039/C3GC41951G

Ex situ hydrodeoxygenation in biomass pyrolysis using molybdenum oxide and low pressure hydrogen
journal, January 2016

  • Nolte, Michael W.; Zhang, Jing; Shanks, Brent H.
  • Green Chemistry, Vol. 18, Issue 1
  • DOI: 10.1039/C5GC01614B

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
journal, October 1999

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 111, Issue 15
  • DOI: 10.1063/1.480097

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
journal, June 2012


Design Strategies for P-Containing Fuels Adaptable CeO 2 –MoO 3 Catalysts for DeNO x : Significance of Phosphorus Resistance and N 2 Selectivity
journal, September 2013

  • Chang, Huazhen; Jong, Min Tze; Wang, Chizhong
  • Environmental Science & Technology, Vol. 47, Issue 20
  • DOI: 10.1021/es4022014

A review of catalytic hydrodeoxygenation of lignin-derived phenols from biomass pyrolysis
journal, November 2012


Acetone Hydrodeoxygenation over Bifunctional Metallic–Acidic Molybdenum Carbide Catalysts
journal, January 2016


A DFT Study of CoMoS and NiMoS Catalysts: from Nano-Crystallite Morphology to Selective Hydrodesulfurization
journal, April 2009

  • Krebs, E.; Daudin, A.; Raybaud, P.
  • Oil & Gas Science and Technology - Revue de l'IFP, Vol. 64, Issue 6
  • DOI: 10.2516/ogst/2009004

Computational Investigation on Hydrodeoxygenation (HDO) of Acetone to Propylene on α-MoO 3 (010) Surface
journal, August 2017

  • Shetty, Manish; Buesser, Beat; Román-Leshkov, Yuriy
  • The Journal of Physical Chemistry C, Vol. 121, Issue 33
  • DOI: 10.1021/acs.jpcc.7b02942

Catalytic hydrodeoxygenation
journal, June 2000


Structure and site evolution of molybdenum carbide catalysts upon exposure to oxygen
journal, June 2015


Chemistry of Lewis Acid–Base Pairs on Oxide Surfaces
journal, April 2012

  • Metiu, Horia; Chrétien, Steeve; Hu, Zhenpeng
  • The Journal of Physical Chemistry C, Vol. 116, Issue 19
  • DOI: 10.1021/jp301341t

Nudged elastic band method for finding minimum energy paths of transitions
conference, November 2011

  • JÓNsson, Hannes; Mills, Greg; Jacobsen, Karsten W.
  • Proceedings of the International School of Physics, Classical and Quantum Dynamics in Condensed Phase Simulations
  • DOI: 10.1142/9789812839664_0016

The mechanism of catalytic hydrodeoxygenation of furan
journal, May 1983


Ordered Mesoporous Metal Carbides with Enhanced Anisole Hydrodeoxygenation Selectivity
journal, May 2016


Partial Oxidation of Methanol on MoO 3 (010): A DFT and Microkinetic Study
journal, September 2016


Production of advanced biofuels: Co-processing of upgraded pyrolysis oil in standard refinery units
journal, April 2010

  • de Miguel Mercader, F.; Groeneveld, M. J.; Kersten, S. R. A.
  • Applied Catalysis B: Environmental, Vol. 96, Issue 1-2
  • DOI: 10.1016/j.apcatb.2010.01.033

The effect of Co-promotion on MoS2 catalysts for hydrodesulfurization of thiophene: A density functional study
journal, December 2009


Selective deoxygenation of aldehydes and alcohols on molybdenum carbide (Mo 2 C) surfaces
journal, December 2014


Atomic and electronic structure of MoS 2 nanoparticles
journal, February 2003


Recent Advances in Hydrotreating of Pyrolysis Bio-Oil and Its Oxygen-Containing Model Compounds
journal, April 2013

  • Wang, Huamin; Male, Jonathan; Wang, Yong
  • ACS Catalysis, Vol. 3, Issue 5
  • DOI: 10.1021/cs400069z

Trends in Hydrodesulfurization Catalysis Based on Realistic Surface Models
journal, June 2014


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999


Systematic study on the influence of the morphology of α-MoO3 in the selective oxidation of propylene
journal, August 2015


Mechanism of Hydrodeoxygenation of Acrolein on a Cluster Model of MoO 3
journal, July 2010

  • Moberg, Daniel R.; Thibodeau, Timothy J.; Amar, François G.
  • The Journal of Physical Chemistry C, Vol. 114, Issue 32
  • DOI: 10.1021/jp104421a

The Chemical Nature of Surface Point Defects on MoO 3 (010):  Adsorption of Hydrogen and Methyl
journal, March 2001

  • Chen, M.; Friend, C. M.; Kaxiras, Efthimios
  • Journal of the American Chemical Society, Vol. 123, Issue 10
  • DOI: 10.1021/ja994376s

Catalytic deoxygenation on transition metal carbide catalysts
journal, January 2016

  • Sullivan, Mark M.; Chen, Cha-Jung; Bhan, Aditya
  • Catalysis Science & Technology, Vol. 6, Issue 3
  • DOI: 10.1039/C5CY01665G

Simplified generalized-gradient approximation and anharmonicity: Benchmark calculations on molecules
journal, March 1997

  • Patton, David C.; Porezag, Dirk V.; Pederson, Mark R.
  • Physical Review B, Vol. 55, Issue 12
  • DOI: 10.1103/PhysRevB.55.7454

Calculation of the vacancy formation energy in aluminium
journal, January 1989


Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

Hydroprocessing challenges in biofuels production
journal, November 2013