On the Preferred Active Sites of Promoted MoS 2 for Hydrodesulfurization with Minimal Organonitrogen Inhibition

Rangarajan, Srinivas; Mavrikakis, Manos

doi:10.1021/acscatal.6b02735

Title: On the Preferred Active Sites of Promoted MoS ₂ for Hydrodesulfurization with Minimal Organonitrogen Inhibition

Abstract

Hydrodesulfurization is a process to produce ultralow-sulfur diesel fuel. Although promoted molybdenum sulfide (MoS₂) catalysts have been used industrially for several decades, the active site requirements for selective hydrodesulfurization of organosulfur compounds with minimal inhibition by organonitrogen constituents of a real gasoil feed has not been resolved. By using molecular binding energy descriptors derived from plane wave density functional theory calculations for comparative adsorption of organosulfur and organonitrogen compounds, we analyzed more than 20 potential sites on unpromoted and Ni- and Co-promoted MoS₂. We also found that hydrogen sulfide and ammonia are simple descriptors of adsorption of sterically unhindered organosulfur and organonitrogen compounds such as dibenzothiophene and acridine, respectively. Further, organonitrogen compounds in gasoil bind more strongly than organosulfur compounds on all sites except on sites with exposed metal atoms on the corner and sulfur edges of promoted MoS₂. Consequently, these sites are proposed as required for maximum-hydrodesulfurization minimum-inhibition catalysis.

Authors:

Rangarajan, Srinivas ^[1];

^[1]

Department of Chemical & Biological Engineering, University of Wisconsin—Madison, Madison, Wisconsin 53706, United States

Publication Date:: Wed Dec 14 00:00:00 EST 2016

Research Org.:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER); National Science Foundation (NSF)

Contributing Org.:: Pacific Northwest National Laboratory (PNNL); Argonne National Laboratory (ANL); the National Energy Research Scientific Computing center (NERSC); UW-Madison Center For High Throughput Computing (CHTC)

OSTI Identifier:: 1353498

Alternate Identifier(s):: OSTI ID: 1408887

Grant/Contract Number:: FG02-05ER15731; AC02-06CH11357; AC02-05CH11231

Resource Type:: Published Article

Journal Name:: ACS Catalysis

Additional Journal Information:: Journal Name: ACS Catalysis Journal Volume: 7 Journal Issue: 1; Journal ID: ISSN 2155-5435

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Active site identification; binding energy descriptors; density functional theory; hydrodesulfurization; nitrogen inhibition; promoted molybdenum sulfide

Citation Formats


                    Rangarajan, Srinivas, and Mavrikakis, Manos. On the Preferred Active Sites of Promoted MoS 2 for Hydrodesulfurization with Minimal Organonitrogen Inhibition.  United States: N. p., 2016. 
Web.  doi:10.1021/acscatal.6b02735.

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                    Rangarajan, Srinivas, & Mavrikakis, Manos. On the Preferred Active Sites of Promoted MoS 2 for Hydrodesulfurization with Minimal Organonitrogen Inhibition.  United States.  https://doi.org/10.1021/acscatal.6b02735

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                    Rangarajan, Srinivas, and Mavrikakis, Manos. Wed .  
"On the Preferred Active Sites of Promoted MoS 2 for Hydrodesulfurization with Minimal Organonitrogen Inhibition".  United States.  https://doi.org/10.1021/acscatal.6b02735.

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@article{osti_1353498,

  title        = {On the Preferred Active Sites of Promoted MoS 2 for Hydrodesulfurization with Minimal Organonitrogen Inhibition},

  author       = {Rangarajan, Srinivas and Mavrikakis, Manos},

  abstractNote = {Hydrodesulfurization is a process to produce ultralow-sulfur diesel fuel. Although promoted molybdenum sulfide (MoS2) catalysts have been used industrially for several decades, the active site requirements for selective hydrodesulfurization of organosulfur compounds with minimal inhibition by organonitrogen constituents of a real gasoil feed has not been resolved. By using molecular binding energy descriptors derived from plane wave density functional theory calculations for comparative adsorption of organosulfur and organonitrogen compounds, we analyzed more than 20 potential sites on unpromoted and Ni- and Co-promoted MoS2. We also found that hydrogen sulfide and ammonia are simple descriptors of adsorption of sterically unhindered organosulfur and organonitrogen compounds such as dibenzothiophene and acridine, respectively. Further, organonitrogen compounds in gasoil bind more strongly than organosulfur compounds on all sites except on sites with exposed metal atoms on the corner and sulfur edges of promoted MoS2. Consequently, these sites are proposed as required for maximum-hydrodesulfurization minimum-inhibition catalysis.},

  doi          = {10.1021/acscatal.6b02735},

  journal      = {ACS Catalysis},

  number       = 1,

  volume       = 7,

  place        = {United States},

  year         = {Wed Dec 14 00:00:00 EST 2016},

  month        = {Wed Dec 14 00:00:00 EST 2016}

}

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DOI: 10.1021/j100357a030

A density functional study of inhibition of the HDS hydrogenation pathway by pyridine, benzene, and H2S on MoS2-based catalysts
journal, January 2006

Logadóttir, Áshildur; Moses, Poul Georg; Hinnemann, Berit
Catalysis Today, Vol. 111, Issue 1-2
DOI: 10.1016/j.cattod.2005.10.018

Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2
journal, March 2009

Moses, Poul Georg; Mortensen, Jens J.; Lundqvist, Bengt I.
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DOI: 10.1063/1.3086040

Characterization of the structures and active sites in sulfided Co$z.sbnd;Mo/Al2O3 and Ni$z.sbnd;Mo/Al2O3 catalysts by NO chemisorption
journal, December 1983

Topsoe, N.
Journal of Catalysis, Vol. 84, Issue 2
DOI: 10.1016/0021-9517(83)90010-6

Recent advances in the science and technology of ultra low sulfur diesel (ULSD) production
journal, July 2010

Stanislaus, Antony; Marafi, Abdulazeem; Rana, Mohan S.
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DOI: 10.1016/j.cattod.2010.05.011

Hydrodesulfurization of dibenzothiophene and 4,6-dimethyldibenzothiophene over sulfided NiMo/?-Al2O3, CoMo/?-Al2O3, and Mo/?-Al2O3 catalysts
journal, July 2004

Egorova, M.
Journal of Catalysis, Vol. 225, Issue 2
DOI: 10.1016/j.jcat.2004.05.002

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The adsorption of 20 nitrogen-/sulfur-containing and hydrocarbon compounds on the sulfur edge of cobalt-promoted molybdenum sulfide (CoMoS) catalyst was studied using density functional theory, accounting for van der Waals interactions, to elicit comparative structure–property trends across different classes of molecules relevant to hydrotreating. Unhindered organosulfur compounds preferentially adsorb on a “CUS-like” site formed by the dimerization of two neighboring sulfur atoms on the edge to create a vacancy. Nitrogen-containing compounds and 4,6-dimethyldibenzothiophene, however, prefer the brim sites. Binding energy trends indicate that nitrogen-containing compounds will inhibit hydrodesulfurization on the brim sites and, relatively weakly, on the CUS-like sites. Edge vacanciesmore »« less
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Title: On the Preferred Active Sites of Promoted MoS 2 for Hydrodesulfurization with Minimal Organonitrogen Inhibition

Abstract

Citation Formats

Can Ni phosphides become viable hydroprocessing catalysts? journal, May 2015

Structure–Activity Correlations in Hydrodesulfurization Reactions over Ni-Promoted Mo x W (1– x ) S 2 /Al 2 O 3 Catalysts journal, November 2015

Competitive adsorption of nitrogen species in HDS: Kinetic characterization of hydrogenation and hydrogenolysis sites journal, February 2010

Theoretical Study of the MoS 2 (100) Surface: A Chemical Potential Analysis of Sulfur and Hydrogen Coverage. 2. Effect of the Total Pressure on Surface Stability journal, June 2002

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

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

Kinetics of Two Pathways for 4,6-Dimethyldibenzothiophene Hydrodesulfurization over NiMo, CoMo Sulfide, and Nickel Phosphide Catalysts journal, February 2005

The role of Ni and Co promoters in the simultaneous HDS of dibenzothiophene and HDN of amines over Mo/γ-Al2O3 catalysts journal, July 2006

Adsorption of nitrogen- and sulfur-containing compounds on NiMoS for hydrotreating reactions: A DFT and vdW-corrected study journal, September 2015

Location of Co and Ni promoter atoms in multi-layer MoS2 nanocrystals for hydrotreating catalysis journal, March 2016

Mechanisms of hydrodesulfurization and hydrodenitrogenation journal, January 2006

Magnetic edge states in MoS 2 characterized using density-functional theory journal, September 2009

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

DFT Insights into the Competitive Adsorption of Sulfur- and Nitrogen-Containing Compounds and Hydrocarbons on Co-Promoted Molybdenum Sulfide Catalysts journal, April 2016

A Density Functional Study of the Chemical Differences between Type I and Type II MoS 2 -Based Structures in Hydrotreating Catalysts † journal, February 2005

Hydrodesulfurization of hindered dibenzothiophenes: an overview journal, June 2000

A geometrical model of the active phase of hydrotreating catalysts journal, December 1984

DBT derivatives adsorption over molybdenum sulfide catalysts: a theoretical study journal, May 2004

The relation between morphology of (Co)MoS2 phases and selective hydrodesulfurization for CoMo catalysts journal, January 2010

Poisoning effect of nitrogen compounds on dibenzothiophene hydrodesulfurization on sulfided NiMo/Al2O3 catalysts and relation to gas-phase basicity journal, January 1986

Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors journal, May 2003

Supported NiW catalysts with tunable size and morphology of active phases for highly selective hydrodesulfurization of fluid catalytic cracking naphtha journal, October 2015

Visualizing the Stoichiometry of Industrial-Style Co-Mo-S Catalysts with Single-Atom Sensitivity journal, July 2014

Reactivities, reaction networks, and kinetics in high-pressure catalytic hydroprocessing journal, September 1991

Active sites and support effects in hydrodesulfurization catalysts journal, August 1986

DFT Calculations of Unpromoted and Promoted MoS2-Based Hydrodesulfurization Catalysts journal, October 1999

Inhibition effects of nitrogen compounds on the hydrodesulfurization of dibenzothiophene: Part 2 journal, April 2003

Theoretical Study of the MoS 2 (100) Surface: A Chemical Potential Analysis of Sulfur and Hydrogen Coverage journal, November 2000

Competitive adsorption of nitrogen and sulphur compounds on a multisite model of NiMoS catalyst: A theoretical study journal, January 2016

Alkyldibenzothiophenes Hydrodesulfurization-Promoter Effect, Reactivity, and Reaction Mechanism journal, April 2000

Relationship between active phase morphology and catalytic properties of the carbon–alumina-supported Co(Ni)Mo catalysts in HDS and HYD reactions journal, January 2014

Adsorption Thermodynamics of Sulfur- and Nitrogen-containing Molecules on NiMoS: A DFT Study journal, July 2006

Synthesis of MoS2 and MoSe2 Films with Vertically Aligned Layers journal, February 2013

First principles study of heavy oil organonitrogen adsorption on NiMoS hydrotreating catalysts journal, November 2005

Vacancy Formation on MoS 2 Hydrodesulfurization Catalyst: DFT Study of the Mechanism journal, April 2003

Deep HDS of diesel fuel: chemistry and catalysis journal, November 2004

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

Size-dependent structure of MoS2 nanocrystals journal, January 2007

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

Free-energy profiles along reduction pathways of MoS2 M-edge and S-edge by dihydrogen: A first-principles study journal, June 2011

Engineering the surface structure of MoS2 to preferentially expose active edge sites for electrocatalysis journal, October 2012

Predictive approach for the design of improved HDT catalysts: γ-Alumina supported (Ni, Co) promoted Mo1−xWxS2 active phases journal, April 2007

Inhibition effects of nitrogen compounds on the hydrodesulfurization of dibenzothiophene journal, February 2001

High resolution electron microscopy of hydrodesulfurization catalysts: A review journal, May 1985

The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS2 catalysts at realistic conditions: A density functional study journal, June 2007

Exafs study of the local structure of Ni in Ni-MoS2/C hydrodesulfurization catalysts journal, January 1990

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

Special points for Brillouin-zone integrations journal, June 1976

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The Relation between Morphology and Hydrotreating Activity for Supported MoS2 Particles journal, April 2001

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

Atomic-scale insight into the origin of pyridine inhibition of MoS2-based hydrotreating catalysts journal, May 2010

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Distribution of Metal Cations in Ni-Mo-W Sulfide Catalysts journal, September 2015

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal, August 1993

Atomic-scale insight into structure and morphology changes of MoS2 nanoclusters in hydrotreating catalysts journal, January 2004

Reactivities in deep catalytic hydrodesulfurization: challenges, opportunities, and the importance of 4-methyldibenzothiophene and 4,6-dimethyldibenzothiophene journal, January 1997

CO Adsorption on CoMo and NiMo Sulfide Catalysts: A Combined IR and DFT Study journal, December 2005

Quantitative Two-Dimensional (2D) Morphology–Selectivity Relationship of CoMoS Nanolayers: A Combined High-Resolution High-Angle Annular Dark Field Scanning Transmission Electron Microscopy (HR HAADF-STEM) and Density Functional Theory (DFT) Study journal, January 2016

The role of reaction pathways and support interactions in the development of high activity hydrotreating catalysts journal, October 2005

DFT study of thiophene adsorption on molybdenum sulfide journal, April 2006

Atomic-scale insight into adsorption of sterically hindered dibenzothiophenes on MoS2 and Co–Mo–S hydrotreating catalysts journal, November 2012

Poisoning of thiophene hydrodesulfurization by nitrogen compounds journal, April 1988

Shape and Edge Sites Modifications of MoS2 Catalytic Nanoparticles Induced by Working Conditions: A Theoretical Study journal, April 2002

Ab Initio Study of the H2–H2S/MoS2 Gas–Solid Interface: The Nature of the Catalytically Active Sites journal, January 2000

Tuning the MoS 2 Edge-Site Activity for Hydrogen Evolution via Support Interactions journal, February 2014

Hydrodesulfurization of Alkyldibenzothiophenes over a NiMo/Al2O3Catalyst: Kinetics and Mechanism journal, August 1997

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) journal, December 1992

Inhibition of the Hydrogenation and Hydrodesulfurization Reactions by Nitrogen Compounds over NiMo/Al2O3 journal, April 2008

On the incorporation of nickel and cobalt into MoS2-edge structures journal, August 2004

Recent advances in controlled synthesis of two-dimensional transition metal dichalcogenides via vapour deposition techniques journal, January 2015

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Identification of Active Edge Sites for Electrochemical H2 Evolution from MoS2 Nanocatalysts journal, July 2007

Title: On the Preferred Active Sites of Promoted MoS ₂ for Hydrodesulfurization with Minimal Organonitrogen Inhibition

Can Ni phosphides become viable hydroprocessing catalysts?
journal, May 2015

Structure–Activity Correlations in Hydrodesulfurization Reactions over Ni-Promoted Mo _x W _{(1– x )} S ₂ /Al ₂ O ₃ Catalysts
journal, November 2015

Competitive adsorption of nitrogen species in HDS: Kinetic characterization of hydrogenation and hydrogenolysis sites
journal, February 2010

Theoretical Study of the MoS ₂ (100) Surface: A Chemical Potential Analysis of Sulfur and Hydrogen Coverage. 2. Effect of the Total Pressure on Surface Stability
journal, June 2002

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

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

Kinetics of Two Pathways for 4,6-Dimethyldibenzothiophene Hydrodesulfurization over NiMo, CoMo Sulfide, and Nickel Phosphide Catalysts
journal, February 2005

The role of Ni and Co promoters in the simultaneous HDS of dibenzothiophene and HDN of amines over Mo/γ-Al2O3 catalysts
journal, July 2006

Adsorption of nitrogen- and sulfur-containing compounds on NiMoS for hydrotreating reactions: A DFT and vdW-corrected study
journal, September 2015

Location of Co and Ni promoter atoms in multi-layer MoS2 nanocrystals for hydrotreating catalysis
journal, March 2016

Mechanisms of hydrodesulfurization and hydrodenitrogenation
journal, January 2006

Magnetic edge states in ${MoS}_{2}$ characterized using density-functional theory
journal, September 2009

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

DFT Insights into the Competitive Adsorption of Sulfur- and Nitrogen-Containing Compounds and Hydrocarbons on Co-Promoted Molybdenum Sulfide Catalysts
journal, April 2016

A Density Functional Study of the Chemical Differences between Type I and Type II MoS ₂ -Based Structures in Hydrotreating Catalysts ^†
journal, February 2005

Hydrodesulfurization of hindered dibenzothiophenes: an overview
journal, June 2000

A geometrical model of the active phase of hydrotreating catalysts
journal, December 1984

DBT derivatives adsorption over molybdenum sulfide catalysts: a theoretical study
journal, May 2004

The relation between morphology of (Co)MoS2 phases and selective hydrodesulfurization for CoMo catalysts
journal, January 2010

Poisoning effect of nitrogen compounds on dibenzothiophene hydrodesulfurization on sulfided NiMo/Al2O3 catalysts and relation to gas-phase basicity
journal, January 1986

Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors
journal, May 2003

Supported NiW catalysts with tunable size and morphology of active phases for highly selective hydrodesulfurization of fluid catalytic cracking naphtha
journal, October 2015

Visualizing the Stoichiometry of Industrial-Style Co-Mo-S Catalysts with Single-Atom Sensitivity
journal, July 2014

Reactivities, reaction networks, and kinetics in high-pressure catalytic hydroprocessing
journal, September 1991

Active sites and support effects in hydrodesulfurization catalysts
journal, August 1986

DFT Calculations of Unpromoted and Promoted MoS2-Based Hydrodesulfurization Catalysts
journal, October 1999

Inhibition effects of nitrogen compounds on the hydrodesulfurization of dibenzothiophene: Part 2
journal, April 2003

Theoretical Study of the MoS ₂ (100) Surface: A Chemical Potential Analysis of Sulfur and Hydrogen Coverage
journal, November 2000

Competitive adsorption of nitrogen and sulphur compounds on a multisite model of NiMoS catalyst: A theoretical study
journal, January 2016

Alkyldibenzothiophenes Hydrodesulfurization-Promoter Effect, Reactivity, and Reaction Mechanism
journal, April 2000

Relationship between active phase morphology and catalytic properties of the carbon–alumina-supported Co(Ni)Mo catalysts in HDS and HYD reactions
journal, January 2014

Adsorption Thermodynamics of Sulfur- and Nitrogen-containing Molecules on NiMoS: A DFT Study
journal, July 2006

Synthesis of MoS₂ and MoSe₂ Films with Vertically Aligned Layers
journal, February 2013

First principles study of heavy oil organonitrogen adsorption on NiMoS hydrotreating catalysts
journal, November 2005

Vacancy Formation on MoS ₂ Hydrodesulfurization Catalyst: DFT Study of the Mechanism
journal, April 2003

Deep HDS of diesel fuel: chemistry and catalysis
journal, November 2004

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

Size-dependent structure of MoS2 nanocrystals
journal, January 2007

Ab-initio energy profiles for thiophene HDS on the MoS2 (1010) edge-surface
book, January 1999

Effects of the Support on the Performance and Promotion of (Ni)MoS ₂ Catalysts for Simultaneous Hydrodenitrogenation and Hydrodesulfurization
journal, April 2014

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

Free-energy profiles along reduction pathways of MoS2 M-edge and S-edge by dihydrogen: A first-principles study
journal, June 2011

Engineering the surface structure of MoS₂ to preferentially expose active edge sites for electrocatalysis
journal, October 2012

Predictive approach for the design of improved HDT catalysts: γ-Alumina supported (Ni, Co) promoted Mo1−xWxS2 active phases
journal, April 2007

Inhibition effects of nitrogen compounds on the hydrodesulfurization of dibenzothiophene
journal, February 2001

High resolution electron microscopy of hydrodesulfurization catalysts: A review
journal, May 1985

The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS2 catalysts at realistic conditions: A density functional study
journal, June 2007

Exafs study of the local structure of Ni in Ni-MoS2/C hydrodesulfurization catalysts
journal, January 1990

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

Special points for Brillouin-zone integrations
journal, June 1976

MAS NMR, TPR, and TEM studies of the interaction of NiMo with alumina and silica–alumina supports
journal, April 2003

Optimal promoter edge decoration of CoMoS catalysts: A combined theoretical and experimental study
journal, January 2008

Atomic and electronic structure of ${MoS}_{2}$ nanoparticles
journal, February 2003

The Relation between Morphology and Hydrotreating Activity for Supported MoS2 Particles
journal, April 2001

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

Atomic-scale insight into the origin of pyridine inhibition of MoS2-based hydrotreating catalysts
journal, May 2010

Mixed sites and promoter segregation: A DFT study of the manifestation of Le Chatelier's principle for the Co(Ni)MoS active phase in reaction conditions
journal, January 2008

Distribution of Metal Cations in Ni-Mo-W Sulfide Catalysts
journal, September 2015

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, August 1993

Atomic-scale insight into structure and morphology changes of MoS₂ nanoclusters in hydrotreating catalysts
journal, January 2004

Reactivities in deep catalytic hydrodesulfurization: challenges, opportunities, and the importance of 4-methyldibenzothiophene and 4,6-dimethyldibenzothiophene
journal, January 1997

CO Adsorption on CoMo and NiMo Sulfide Catalysts: A Combined IR and DFT Study
journal, December 2005

Quantitative Two-Dimensional (2D) Morphology–Selectivity Relationship of CoMoS Nanolayers: A Combined High-Resolution High-Angle Annular Dark Field Scanning Transmission Electron Microscopy (HR HAADF-STEM) and Density Functional Theory (DFT) Study
journal, January 2016

The role of reaction pathways and support interactions in the development of high activity hydrotreating catalysts
journal, October 2005

DFT study of thiophene adsorption on molybdenum sulfide
journal, April 2006

Atomic-scale insight into adsorption of sterically hindered dibenzothiophenes on MoS2 and Co–Mo–S hydrotreating catalysts
journal, November 2012

Poisoning of thiophene hydrodesulfurization by nitrogen compounds
journal, April 1988

Shape and Edge Sites Modifications of MoS2 Catalytic Nanoparticles Induced by Working Conditions: A Theoretical Study
journal, April 2002

Ab Initio Study of the H2–H2S/MoS2 Gas–Solid Interface: The Nature of the Catalytically Active Sites
journal, January 2000

Tuning the MoS ₂ Edge-Site Activity for Hydrogen Evolution via Support Interactions
journal, February 2014

Hydrodesulfurization of Alkyldibenzothiophenes over a NiMo/Al2O3Catalyst: Kinetics and Mechanism
journal, August 1997

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992

Inhibition of the Hydrogenation and Hydrodesulfurization Reactions by Nitrogen Compounds over NiMo/Al2O3
journal, April 2008

On the incorporation of nickel and cobalt into MoS2-edge structures
journal, August 2004

Recent advances in controlled synthesis of two-dimensional transition metal dichalcogenides via vapour deposition techniques
journal, January 2015

Inhibition of nitrogen compounds on the hydrodesulfurization of substituted dibenzothiophenes in light cycle oil
journal, August 2004

Identification of Active Edge Sites for Electrochemical H₂ Evolution from MoS₂ Nanocatalysts
journal, July 2007

Theoretical investigations of the structures and properties of molybdenum-based sulfide catalysts
journal, June 2004

Nature of the different nickel species in sulfided bulk and alumina-supported nickel-molybdenum hydrotreating catalysts
journal, October 1989