Computational chemistry for NH3 synthesis, hydrotreating, and NOx reduction: Three topics of special interest to Haldor Topsøe
Abstract
Computational chemistry, especially density functional theory, has experienced a remarkable growth in terms of application over the last few decades. This is attributed to the improvements in theory and computing infrastructure that enable the analysis of systems of unprecedented size and detail at an affordable computational expense. In this perspective, we discuss recent progress and current challenges facing electronic structure theory in the context of heterogeneous catalysis. We specifically focus on the impact of computational chemistry in elucidating and designing catalytic systems in three topics of interest to Haldor Topsøe – ammonia, synthesis, hydrotreating, and NOx reduction. Furthermore, we then discuss the common tools and concepts in computational catalysis that underline these topics and provide a perspective on the challenges and future directions of research in this area of catalysis research.
- Authors:
-
- Univ. of Wisconsin-Madison, Madison, WI (United States)
- Publication Date:
- Research Org.:
- Univ. of Wisconsin, Madison, WI (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1397257
- Alternate Identifier(s):
- OSTI ID: 1244561
- Grant/Contract Number:
- FG02-05ER15731
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Catalysis
- Additional Journal Information:
- Journal Volume: 328; Journal Issue: C; Journal ID: ISSN 0021-9517
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; NH3 synthesis; Hydrotreating; NH3-selective catalytic reduction (SCR); Transition metals; Transition metal sulfides; Volcano plots; DFT
Citation Formats
Elnabawy, Ahmed O., Rangarajan, Srinivas, and Mavrikakis, Manos. Computational chemistry for NH3 synthesis, hydrotreating, and NOx reduction: Three topics of special interest to Haldor Topsøe. United States: N. p., 2015.
Web. doi:10.1016/j.jcat.2014.12.018.
Elnabawy, Ahmed O., Rangarajan, Srinivas, & Mavrikakis, Manos. Computational chemistry for NH3 synthesis, hydrotreating, and NOx reduction: Three topics of special interest to Haldor Topsøe. United States. https://doi.org/10.1016/j.jcat.2014.12.018
Elnabawy, Ahmed O., Rangarajan, Srinivas, and Mavrikakis, Manos. Fri .
"Computational chemistry for NH3 synthesis, hydrotreating, and NOx reduction: Three topics of special interest to Haldor Topsøe". United States. https://doi.org/10.1016/j.jcat.2014.12.018. https://www.osti.gov/servlets/purl/1397257.
@article{osti_1397257,
title = {Computational chemistry for NH3 synthesis, hydrotreating, and NOx reduction: Three topics of special interest to Haldor Topsøe},
author = {Elnabawy, Ahmed O. and Rangarajan, Srinivas and Mavrikakis, Manos},
abstractNote = {Computational chemistry, especially density functional theory, has experienced a remarkable growth in terms of application over the last few decades. This is attributed to the improvements in theory and computing infrastructure that enable the analysis of systems of unprecedented size and detail at an affordable computational expense. In this perspective, we discuss recent progress and current challenges facing electronic structure theory in the context of heterogeneous catalysis. We specifically focus on the impact of computational chemistry in elucidating and designing catalytic systems in three topics of interest to Haldor Topsøe – ammonia, synthesis, hydrotreating, and NOx reduction. Furthermore, we then discuss the common tools and concepts in computational catalysis that underline these topics and provide a perspective on the challenges and future directions of research in this area of catalysis research.},
doi = {10.1016/j.jcat.2014.12.018},
journal = {Journal of Catalysis},
number = C,
volume = 328,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2015},
month = {Fri Jun 05 00:00:00 EDT 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 10 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Recent advances in the science and technology of ultra low sulfur diesel (ULSD) production
journal, July 2010
- Stanislaus, Antony; Marafi, Abdulazeem; Rana, Mohan S.
- Catalysis Today, Vol. 153, Issue 1-2
Understanding and predicting improved sulfide catalysts: Insights from first principles modeling
journal, April 2007
- Raybaud, P.
- Applied Catalysis A: General, Vol. 322
Chemical and mechanistic aspects of the selective catalytic reduction of NO by ammonia over oxide catalysts: A review
journal, September 1998
- Busca, Guido; Lietti, Luca; Ramis, Gianguido
- Applied Catalysis B: Environmental, Vol. 18, Issue 1-2
Low-temperature selective catalytic reduction of NOx with NH3 over metal oxide and zeolite catalysts—A review
journal, October 2011
- Li, Junhua; Chang, Huazhen; Ma, Lei
- Catalysis Today, Vol. 175, Issue 1
The State of the Art in Selective Catalytic Reduction of NO x by Ammonia Using Metal‐Exchanged Zeolite Catalysts
journal, December 2008
- Brandenberger, Sandro; Kröcher, Oliver; Tissler, Arno
- Catalysis Reviews, Vol. 50, Issue 4
Density functional theory for transition metals and transition metal chemistry
journal, January 2009
- Cramer, Christopher J.; Truhlar, Donald G.
- Physical Chemistry Chemical Physics, Vol. 11, Issue 46
Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces
journal, July 2007
- Abild-Pedersen, F.; Greeley, J.; Studt, F.
- Physical Review Letters, Vol. 99, Issue 1
Universality in Heterogeneous Catalysis
journal, July 2002
- Nørskov, J. K.; Bligaard, T.; Logadottir, A.
- Journal of Catalysis, Vol. 209, Issue 2
Review of electrochemical ammonia production technologies and materials
journal, November 2013
- Giddey, S.; Badwal, S. P. S.; Kulkarni, A.
- International Journal of Hydrogen Energy, Vol. 38, Issue 34
Catalysis by Enzymes: The Biological Ammonia Synthesis
journal, March 2006
- Hinnemann, Berit; Nørskov, Jens K.
- Topics in Catalysis, Vol. 37, Issue 1
Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations
journal, September 2006
- Hellman, A.; Baerends, E. J.; Biczysko, M.
- The Journal of Physical Chemistry B, Vol. 110, Issue 36
Ammonia synthesis by N2 and steam electrolysis in molten hydroxide suspensions of nanoscale Fe2O3
journal, August 2014
- Licht, S.; Cui, B.; Wang, B.
- Science, Vol. 345, Issue 6197
Ammonia synthesis at low temperatures
journal, March 2000
- Rod, T. H.; Logadottir, A.; Nørskov, J. K.
- The Journal of Chemical Physics, Vol. 112, Issue 12
Electronic factors in catalysis: the volcano curve and the effect of promotion in catalytic ammonia synthesis
journal, December 2001
- Dahl, Søren; Logadottir, Ashildur; Jacobsen, Claus J. H.
- Applied Catalysis A: General, Vol. 222, Issue 1-2
Catalyst Design by Interpolation in the Periodic Table: Bimetallic Ammonia Synthesis Catalysts
journal, August 2001
- Jacobsen, Claus J. H.; Dahl, Søren; Clausen, Bjerne S.
- Journal of the American Chemical Society, Vol. 123, Issue 34
Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles
journal, June 2009
- Hellman, A.; Honkala, K.; Remediakis, I. N.
- Surface Science, Vol. 603, Issue 10-12
Exploring the limits: A low-pressure, low-temperature Haber–Bosch process
journal, April 2014
- Vojvodic, Aleksandra; Medford, Andrew James; Studt, Felix
- Chemical Physics Letters, Vol. 598
The Brønsted–Evans–Polanyi Relation and the Volcano Plot for Ammonia Synthesis over Transition Metal Catalysts
journal, January 2001
- Logadottir, A.; Rod, T. H.; Nørskov, J. K.
- Journal of Catalysis, Vol. 197, Issue 2
Surface science based microkinetic analysis of ammonia synthesis over ruthenium catalysts
journal, June 2000
- Dahl, S.; Sehested, J.; Jacobsen, C.
- Journal of Catalysis, Vol. 192, Issue 2
Dissociative adsorption of N on ru(0001): A surface reaction totally dominated by steps
journal, June 2000
- Dahl, S.; Tornqvist, E.; Chorkendorff, I.
- Journal of Catalysis, Vol. 192, Issue 2
Promotion of Binary Nitride Catalysts: Isothermal N2 Adsorption, Microkinetic Model, and Catalytic Ammonia Synthesis Activity
journal, May 2002
- Boisen, Astrid; Dahl, Søren; Jacobsen, Claus J. H.
- Journal of Catalysis, Vol. 208, Issue 1
Insights into ammonia synthesis from first-principles
journal, September 2006
- Hellman, A.; Honkala, K.; Remediakis, I. N.
- Surface Science, Vol. 600, Issue 18
Ammonia synthesis over a Ru(0001) surface studied by density functional calculations
journal, December 2003
- Logadóttir, Á.; Nørskov, J. K.
- Journal of Catalysis, Vol. 220, Issue 2
Density Functional Calculations of N2Adsorption and Dissociation on a Ru(0001) Surface
journal, July 1997
- Mortensen, J. J.; Morikawa, Y.; Hammer, B.
- Journal of Catalysis, Vol. 169, Issue 1
Role of Steps in Activation on Ru(0001)
journal, August 1999
- Dahl, S.; Logadottir, A.; Egeberg, R. C.
- Physical Review Letters, Vol. 83, Issue 9
Effect of Strain on the Reactivity of Metal Surfaces
journal, September 1998
- Mavrikakis, M.; Hammer, B.; Nørskov, J. K.
- Physical Review Letters, Vol. 81, Issue 13
Structure sensitivity of ammonia synthesis over promoted ruthenium catalysts supported on graphitised carbon
journal, April 2005
- Rarogpilecka, W.; Miskiewicz, E.; Szmigiel, D.
- Journal of Catalysis, Vol. 231, Issue 1
N2 dissociation on Fe(110) and Fe/Ru(0001): what is the role of steps?
journal, September 2001
- Egeberg, R. C.; Dahl, S.; Logadottir, A.
- Surface Science, Vol. 491, Issue 1-2
Structure sensitivity of supported ruthenium catalysts for ammonia synthesis
journal, December 2000
- Jacobsen, Claus J. H.; Dahl, Søren; Hansen, Poul L.
- Journal of Molecular Catalysis A: Chemical, Vol. 163, Issue 1-2
The importance of C7 sites and surface roughness in the ammonia synthesis reaction over iron
journal, January 1987
- Strongin, D.
- Journal of Catalysis, Vol. 103, Issue 1
Surface, catalytic and magnetic properties of small iron particles II. Structure sensitivity of ammonia synthesis
journal, June 1975
- Dumesic, J.
- Journal of Catalysis, Vol. 37, Issue 3
Preparation and characterization of chlorine-free ruthenium catalysts and the promoter effect in ammonia synthesis 3. A magnesia-supported ruthenium catalyst
journal, July 1992
- Aika, K.
- Journal of Catalysis, Vol. 136, Issue 1
Alkali Promotion of Dissociation over Ru(0001)
journal, May 1998
- Mortensen, J. J.; Hammer, B.; Nørskov, J. K.
- Physical Review Letters, Vol. 80, Issue 19
Ammonia decomposition over the ruthenium catalysts deposited on magnesium–aluminum spinel
journal, June 2004
- Szmigiel, Dariusz; Raróg-Pilecka, Wioletta; Miśkiewicz, Elżbieta
- Applied Catalysis A: General, Vol. 264, Issue 1
Catalytic ammonia decomposition: miniaturized production of COx-free hydrogen for fuel cells
journal, March 2005
- Sørensen, Rasmus Zink; Nielsen, Lærke J. E.; Jensen, Søren
- Catalysis Communications, Vol. 6, Issue 3
A theoretical study of adsorbate–adsorbate interactions on Ru(0001)
journal, September 1998
- Mortensen, J. J.; Hammer, B.; Nørskovi, J. K.
- Surface Science, Vol. 414, Issue 3
Nitrogen Adsorption and Dissociation on Fe(111)
journal, March 1999
- Mortensen, J. J.; Hansen, L. B.; Hammer, B.
- Journal of Catalysis, Vol. 182, Issue 2
Support Effect and Active Sites on Promoted Ruthenium Catalysts for Ammonia Synthesis
journal, November 2002
- Hansen, Thomas W.; Hansen, Poul L.; Dahl, Søren
- Catalysis Letters, Vol. 84, Issue 1/2, p. 7-12
Lattice strain effects on CO oxidation on Pt(111)
journal, January 2006
- Grabow, Lars; Xu, Ye; Mavrikakis, Manos
- Physical Chemistry Chemical Physics, Vol. 8, Issue 29
Strain-Induced Formation of Subsurface Species in Transition Metals
journal, August 2004
- Greeley, Jeff; Krekelberg, William P.; Mavrikakis, Manos
- Angewandte Chemie International Edition, Vol. 43, Issue 33
Adsorption and dissociation of O2 on Cu(): thermochemistry, reaction barrier and the effect of strain
journal, November 2001
- Xu, Ye; Mavrikakis, Manos
- Surface Science, Vol. 494, Issue 2
Adsorption and Dissociation of O 2 on Gold Surfaces: Effect of Steps and Strain
journal, September 2003
- Xu, Ye; Mavrikakis, Manos
- The Journal of Physical Chemistry B, Vol. 107, Issue 35
The effect of strain for N2 dissociation on Fe surfaces
journal, August 2001
- Logadottir, A.; Nørskov, J. K.
- Surface Science, Vol. 489, Issue 1-3
Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions
journal, November 2010
- Wang, Shengguang; Temel, Burcin; Shen, Juan
- Catalysis Letters, Vol. 141, Issue 3
Alloy catalysts designed from first principles
journal, October 2004
- Greeley, Jeff; Mavrikakis, Manos
- Nature Materials, Vol. 3, Issue 11
A theoretical evaluation of possible transition metal electro-catalysts for N 2 reduction
journal, January 2012
- Skúlason, Egill; Bligaard, Thomas; Gudmundsdóttir, Sigrídur
- Phys. Chem. Chem. Phys., Vol. 14, Issue 3
Nitrogen Adsorption and Hydrogenation on a Complex
journal, May 1999
- Rod, T. H.; Hammer, B.; Nørskov, J. K.
- Physical Review Letters, Vol. 82, Issue 20
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004
- Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
- The Journal of Physical Chemistry B, Vol. 108, Issue 46
Theoretical investigations of the structures and properties of molybdenum-based sulfide catalysts
journal, June 2004
- Sun, Mingyong; Adjaye, John; Nelson, Alan E.
- Applied Catalysis A: General, Vol. 263, Issue 2
Theoretical Study of the MoS 2 (100) Surface: A Chemical Potential Analysis of Sulfur and Hydrogen Coverage
journal, November 2000
- Cristol, S.; Paul, J. F.; Payen, E.
- The Journal of Physical Chemistry B, Vol. 104, Issue 47
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
- Cristol, S.; Paul, J. F.; Payen, E.
- The Journal of Physical Chemistry B, Vol. 106, Issue 22
Hydrogen Activation on Mo-Based Sulfide Catalysts, a Periodic DFT Study
journal, June 2002
- Travert, Arnaud; Nakamura, Hiroyuki; van Santen, Rutger A.
- Journal of the American Chemical Society, Vol. 124, Issue 24
Vacancy Formation on MoS 2 Hydrodesulfurization Catalyst: DFT Study of the Mechanism
journal, April 2003
- Paul, Jean-François; Payen, Edmond
- The Journal of Physical Chemistry B, Vol. 107, Issue 17
Shape and Edge Sites Modifications of MoS2 Catalytic Nanoparticles Induced by Working Conditions: A Theoretical Study
journal, April 2002
- Schweiger, Hannes; Raybaud, Pascal; Kresse, Georg
- Journal of Catalysis, Vol. 207, Issue 1
Free-energy profiles along reduction pathways of MoS2 M-edge and S-edge by dihydrogen: A first-principles study
journal, June 2011
- Prodhomme, Pierre-Yves; Raybaud, Pascal; Toulhoat, Hervé
- Journal of Catalysis, Vol. 280, Issue 2
The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS2 catalysts at realistic conditions: A density functional study
journal, June 2007
- Moses, P.; Hinnemann, B.; Topsoe, H.
- Journal of Catalysis, Vol. 248, Issue 2
Atomic-scale insight into structure and morphology changes of MoS2 nanoclusters in hydrotreating catalysts
journal, January 2004
- Lauritsen, J. V.; Bollinger, M. V.; Lægsgaard, E.
- Journal of Catalysis, Vol. 221, Issue 2, p. 510-522
Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study
journal, February 2000
- Raybaud, P.; Hafner, J.; Kresse, G.
- Journal of Catalysis, Vol. 190, Issue 1
DFT Calculations of Unpromoted and Promoted MoS2-Based Hydrodesulfurization Catalysts
journal, October 1999
- Byskov, Line S.; Nørskov, Jens K.; Clausen, Bjerne S.
- Journal of Catalysis, Vol. 187, Issue 1
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
- Krebs, E.; Silvi, B.; Raybaud, P.
- Catalysis Today, Vol. 130, Issue 1
Location and coordination of promoter atoms in Co- and Ni-promoted MoS2-based hydrotreating catalysts
journal, July 2007
- Lauritsen, J.; Kibsgaard, J.; Olesen, G.
- Journal of Catalysis, Vol. 249, Issue 2
DBT derivatives adsorption over molybdenum sulfide catalysts: a theoretical study
journal, May 2004
- Cristol, Sylvain; Paul, Jean-François; Payen, Edmond
- Journal of Catalysis, Vol. 224, Issue 1
DFT study of thiophene adsorption on molybdenum sulfide
journal, April 2006
- Cristol, S.; Paul, J.; Schovsbo, C.
- Journal of Catalysis, Vol. 239, Issue 1
Hydrogenolysis and hydrogenation of dibenzothiophene catalyzed by sulfided CoO-MoO3/γ-Al2O3: The reaction kinetics
journal, July 1981
- Broderick, D. H.; Gates, B. C.
- AIChE Journal, Vol. 27, Issue 4
Deep desulfurization of light oil. Part 2: hydrodesulfurization of dibenzothiophene, 4-methyldibenzothiophene and 4,6-dimethyldibenzothiophene
journal, April 1993
- Kabe, Toshiaki; Ishihara, Atsushi; Zhang, Qing
- Applied Catalysis A: General, Vol. 97, Issue 1
Alkyldibenzothiophenes Hydrodesulfurization-Promoter Effect, Reactivity, and Reaction Mechanism
journal, April 2000
- Bataille, Frédéric; Lemberton, Jean-Louis; Michaud, Philippe
- Journal of Catalysis, Vol. 191, Issue 2
Atomic-scale insight into adsorption of sterically hindered dibenzothiophenes on MoS2 and Co–Mo–S hydrotreating catalysts
journal, November 2012
- Tuxen, Anders K.; Füchtbauer, Henrik G.; Temel, Burcin
- Journal of Catalysis, Vol. 295
Effects of the Support on the Performance and Promotion of (Ni)MoS 2 Catalysts for Simultaneous Hydrodenitrogenation and Hydrodesulfurization
journal, April 2014
- Gutiérrez, Oliver Y.; Singh, Srujan; Schachtl, Eva
- ACS Catalysis, Vol. 4, Issue 5
Active sites and support effects in hydrodesulfurization catalysts
journal, August 1986
- Topsøe, Henrik; Clausen, Bjerne S.
- Applied Catalysis, Vol. 25, Issue 1-2
A Density Functional Study of the Chemical Differences between Type I and Type II MoS 2 -Based Structures in Hydrotreating Catalysts †
journal, February 2005
- Hinnemann, Berit; Nørskov, Jens K.; Topsøe, Henrik
- The Journal of Physical Chemistry B, Vol. 109, Issue 6
Predictive approach for the design of improved HDT catalysts: γ-Alumina supported (Ni, Co) promoted Mo1−xWxS2 active phases
journal, April 2007
- Thomazeau, C.; Geantet, C.; Lacroix, M.
- Applied Catalysis A: General, Vol. 322
A density functional theory comparison of anatase (TiO2)- and γ-Al2O3-supported MoS2 catalysts
journal, May 2005
- Arrouvel, C.; Breysse, M.; Toulhoat, H.
- Journal of Catalysis, Vol. 232, Issue 1
Effects of PH2O, PH2S, PH2 on the surface properties of anatase?TiO2 and ?-Al2O3: a DFT study
journal, September 2004
- Arrouvel, C.
- Journal of Catalysis, Vol. 226, Issue 2
Support effects in HDS catalysts: DFT analysis of thiolysis and hydrolysis energies of metal–support linkages
journal, July 2008
- Joshi, Y.; Ghosh, P.; Daage, M.
- Journal of Catalysis, Vol. 257, Issue 1
Transition metals to sulfur binding energies relationship to catalytic activities in HDS: back to Sabatier with first principle calculations1This work has been undertaken within the “GdR Dynamique Moléculaire Quantique Appliquée à la Catalyse”, a joint project of Centre National de la Recherche Scientifique, Technische Universität Wien, and Institut Français du Pétrole.1
journal, May 1999
- Toulhoat, Herve; Raybaud, Pascal; Kasztelan, Slavik
- Catalysis Today, Vol. 50, Issue 3-4
Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors
journal, May 2003
- Toulhoat, Hervé; Raybaud, Pascal
- Journal of Catalysis, Vol. 216, Issue 1-2
Trends in Hydrodesulfurization Catalysis Based on Realistic Surface Models
journal, June 2014
- Moses, Poul Georg; Grabow, Lars C.; Fernandez, Eva M.
- Catalysis Letters, Vol. 144, Issue 8
The role of Co–Mo–S type structures in hydrotreating catalysts
journal, April 2007
- Topsøe, Henrik
- Applied Catalysis A: General, Vol. 322
Competitive hydrodesulfurization of 4,6-dimethyldibenzothiophene, hydrodenitrogenation of 2-methylpyridine, and hydrogenation of naphthalene over sulfided NiMo/γ-Al2O3
journal, June 2004
- Egorova, Marina; Prins, Roel
- Journal of Catalysis, Vol. 224, Issue 2
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
First principles study of heavy oil organonitrogen adsorption on NiMoS hydrotreating catalysts
journal, November 2005
- Sun, Mingyong; Nelson, Alan E.; Adjaye, John
- Catalysis Today, Vol. 109, Issue 1-4
Adsorption Thermodynamics of Sulfur- and Nitrogen-containing Molecules on NiMoS: A DFT Study
journal, July 2006
- Sun, Mingyong; Nelson, Alan E.; Adjaye, John
- Catalysis Letters, Vol. 109, Issue 3-4
Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999
- Adamo, Carlo; Barone, Vincenzo
- The Journal of Chemical Physics, Vol. 110, Issue 13
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006
- Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
- The Journal of Chemical Physics, Vol. 125, Issue 22
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Van der Waals Density Functional for General Geometries
journal, June 2004
- Dion, M.; Rydberg, H.; Schröder, E.
- Physical Review Letters, Vol. 92, Issue 24
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.
- The Journal of Chemical Physics, Vol. 130, Issue 10
Activity, propene poisoning resistance and hydrothermal stability of copper exchanged chabazite-like zeolite catalysts for SCR of NO with ammonia in comparison to Cu/ZSM-5
journal, June 2012
- Ye, Qing; Wang, Lifeng; Yang, Ralph T.
- Applied Catalysis A: General, Vol. 427-428
Modeling catalytic reduction of NO by ammonia over V2O5
journal, November 2004
- Calatayud, Mònica; Mguig, Basma; Minot, Christian
- Surface Science Reports, Vol. 55, Issue 6-8
Kinetics of Selective Catalytic Reduction of Nitric Oxide by Ammonia over Vanadia/Titania
journal, October 1996
- Dumesic, J. A.; Topsøe, N. -Y.; Topsøe, H.
- Journal of Catalysis, Vol. 163, Issue 2
A high-density ammonia storage/delivery system based on Mg(NH3)6Cl2 for – in vehicles
journal, April 2006
- Elmøe, Tobias Dokkedal; Sørensen, Rasmus Zink; Quaade, Ulrich
- Chemical Engineering Science, Vol. 61, Issue 8
Excellent activity and selectivity of Cu-SSZ-13 in the selective catalytic reduction of NOx with NH3
journal, October 2010
- Kwak, Ja Hun; Tonkyn, Russell G.; Kim, Do Heui
- Journal of Catalysis, Vol. 275, Issue 2
Effects of hydrothermal aging on NH3-SCR reaction over Cu/zeolites
journal, March 2012
- Kwak, Ja Hun; Tran, Diana; Burton, Sarah D.
- Journal of Catalysis, Vol. 287
Performance and kinetics study for low-temperature SCR of NO with NH3 over MnOx–CeO2 catalyst
journal, July 2003
- Qi, Gongshin; Yang, Ralph T.
- Journal of Catalysis, Vol. 217, Issue 2
A review of the selective reduction of NOx with hydrocarbons under lean-burn conditions with non-zeolitic oxide and platinum group metal catalysts
journal, December 2002
- Burch, R.; Breen, J. P.; Meunier, F. C.
- Applied Catalysis B: Environmental, Vol. 39, Issue 4
Metal ammine complexes for hydrogen storage
journal, January 2005
- Christensen, Claus Hviid; Sørensen, Rasmus Zink; Johannessen, Tue
- Journal of Materials Chemistry, Vol. 15, Issue 38
Identification of the active Cu site in standard selective catalytic reduction with ammonia on Cu-SSZ-13
journal, April 2014
- Bates, Shane A.; Verma, Anuj A.; Paolucci, Christopher
- Journal of Catalysis, Vol. 312
Mechanism of the Selective Catalytic Reduction of Nitric Oxide by Ammonia Elucidated by in Situ On-Line Fourier Transform Infrared Spectroscopy
journal, August 1994
- Topsoe, N. -Y.
- Science, Vol. 265, Issue 5176
Theoretical Insight into the Nature of Ammonia Adsorption on Vanadia-Based Catalysts for SCR Reaction
journal, March 2002
- Anstrom, Mark; Dumesic, J. A.; Topsøe, Nan-Yu
- Catalysis Letters, Vol. 78, Issue 1/4, p. 281-289
Density functional theory studies of mechanistic aspects of the SCR reaction on vanadium oxide catalysts
journal, January 2003
- Anstrom, M.
- Journal of Catalysis, Vol. 213, Issue 2
A quantum chemical study of nitric oxide reduction by ammonia (SCR reaction) on V2O5 catalyst surface
journal, December 2006
- Soyer, S.; Uzun, A.; Senkan, S.
- Catalysis Today, Vol. 118, Issue 3-4
Study of the “Fast SCR”-like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3
journal, February 2012
- Doronkin, Dmitry E.; Fogel, Sebastian; Tamm, Stefanie
- Applied Catalysis B: Environmental, Vol. 113-114
Sulfur poisoning and regeneration of the Ag/γ-Al2O3 catalyst for H2-assisted SCR of NOx by ammonia
journal, May 2012
- Doronkin, Dmitry E.; Khan, Tuhin Suvra; Bligaard, Thomas
- Applied Catalysis B: Environmental, Vol. 117-118
Density functional theory in surface chemistry and catalysis
journal, January 2011
- Norskov, J. K.; Abild-Pedersen, F.; Studt, F.
- Proceedings of the National Academy of Sciences, Vol. 108, Issue 3
First principles calculations and experimental insight into methane steam reforming over transition metal catalysts
journal, October 2008
- Jones, G.; Jakobsen, J.; Shim, S.
- Journal of Catalysis, Vol. 259, Issue 1
Step sites in syngas catalysis
journal, November 2006
- Rostrup-Nielsen, Jens; Nørskov, Jens K.
- Topics in Catalysis, Vol. 40, Issue 1-4
Steam Reforming and Graphite Formation on Ni Catalysts
journal, July 2002
- Bengaard, H. S.; Nørskov, J. K.; Sehested, J.
- Journal of Catalysis, Vol. 209, Issue 2
Density Functional Theory and Reaction Kinetics Studies of the Water-Gas Shift Reaction on Pt-Re Catalysts
journal, November 2013
- Carrasquillo-Flores, Ronald; Gallo, Jean Marcel R.; Hahn, Konstanze
- ChemCatChem, Vol. 5, Issue 12
Microkinetic analysis and mechanism of the water gas shift reaction over copper catalysts
journal, July 2011
- Madon, Rostam J.; Braden, Drew; Kandoi, Shampa
- Journal of Catalysis, Vol. 281, Issue 1
Alkali-Stabilized Pt-OHx Species Catalyze Low-Temperature Water-Gas Shift Reactions
journal, September 2010
- Zhai, Y.; Pierre, D.; Si, R.
- Science, Vol. 329, Issue 5999
Mechanism of the Water Gas Shift Reaction on Pt: First Principles, Experiments, and Microkinetic Modeling
journal, March 2008
- Grabow, Lars C.; Gokhale, Amit A.; Evans, Steven T.
- The Journal of Physical Chemistry C, Vol. 112, Issue 12
On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper
journal, January 2008
- Gokhale, Amit A.; Dumesic, James A.; Mavrikakis, Manos
- Journal of the American Chemical Society, Vol. 130, Issue 4
Trends in low-temperature water?gas shift reactivity on transition metals
journal, January 2005
- Schumacher, N.; Boisen, A.; Dahl, S.
- Journal of Catalysis, Vol. 229, Issue 2
Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol
journal, March 2014
- Studt, Felix; Sharafutdinov, Irek; Abild-Pedersen, Frank
- Nature Chemistry, Vol. 6, Issue 4
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional
journal, December 2012
- Studt, Felix; Abild-Pedersen, Frank; Varley, Joel B.
- Catalysis Letters, Vol. 143, Issue 1
CO hydrogenation to methanol on Cu–Ni catalysts: Theory and experiment
journal, September 2012
- Studt, Felix; Abild-Pedersen, Frank; Wu, Qiongxiao
- Journal of Catalysis, Vol. 293
The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts
journal, April 2012
- Behrens, M.; Studt, F.; Kasatkin, I.
- Science, Vol. 336, Issue 6083, p. 893-897
Mechanism of Methanol Synthesis on Cu through CO 2 and CO Hydrogenation
journal, February 2011
- Grabow, L. C.; Mavrikakis, M.
- ACS Catalysis, Vol. 1, Issue 4
Prediction of Experimental Methanol Decomposition Rates on Platinum from First Principles
journal, March 2006
- Kandoi, Shampa; Greeley, Jeff; Sanchez-Castillo, Marco A.
- Topics in Catalysis, Vol. 37, Issue 1
Kinetically Relevant Steps and H 2 /D 2 Isotope Effects in Fischer−Tropsch Synthesis on Fe and Co Catalysts
journal, October 2010
- Ojeda, Manuel; Li, Anwu; Nabar, Rahul
- The Journal of Physical Chemistry C, Vol. 114, Issue 46
CO activation pathways and the mechanism of Fischer–Tropsch synthesis
journal, June 2010
- Ojeda, Manuel; Nabar, Rahul; Nilekar, Anand U.
- Journal of Catalysis, Vol. 272, Issue 2
Ethylene dissociation on flat and stepped Ni(111): A combined STM and DFT study
journal, January 2006
- Vang, Ronnie T.; Honkala, Karoliina; Dahl, Søren
- Surface Science, Vol. 600, Issue 1
Controlling the catalytic bond-breaking selectivity of Ni surfaces by step blocking
journal, January 2005
- Vang, Ronnie T.; Honkala, Karoliina; Dahl, Søren
- Nature Materials, Vol. 4, Issue 2
The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis
journal, May 2004
- Bligaard, T.; Nørskov, J. K.; Dahl, S.
- Journal of Catalysis, Vol. 224, Issue 1
Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes
journal, April 2014
- Wang, Chuan-Ming; Brogaard, Rasmus Y.; Weckhuysen, Bert M.
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 9
Ammonia Synthesis from First-Principles Calculations
journal, January 2005
- Honkala, K.
- Science, Vol. 307, Issue 5709
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999
- Hammer, B.; Hansen, L. B.; Nørskov, J. K.
- Physical Review B, Vol. 59, Issue 11
Formic acid decomposition on Au catalysts: DFT, microkinetic modeling, and reaction kinetics experiments
journal, February 2014
- Singh, Suyash; Li, Sha; Carrasquillo-Flores, Ronald
- AIChE Journal, Vol. 60, Issue 4
A search engine for catalysts
journal, November 2006
- Mavrikakis, Manos
- Nature Materials, Vol. 5, Issue 11
Assessing the reliability of calculated catalytic ammonia synthesis rates
journal, July 2014
- Medford, A. J.; Wellendorff, J.; Vojvodic, A.
- Science, Vol. 345, Issue 6193
Works referencing / citing this record:
Structure Sensitivity of Formic Acid Electrooxidation on Transition Metal Surfaces: A First-Principles Study
journal, January 2018
- Elnabawy, Ahmed O.; Herron, Jeffrey A.; Scaranto, Jessica
- Journal of The Electrochemical Society, Vol. 165, Issue 15