20002020

Research output per year

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Research Output

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Journal article
2020

Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction

Flores, R. A., Paolucci, C., Winther, K. T., Jain, A., Torres, J. A. G., Aykol, M., Montoya, J., Norskov, J. K., Bajdich, M. & Bligaard, T., 2020, In : Chemistry of Materials. 32, 13, p. 5854-5863

Research output: Contribution to journalJournal articleResearchpeer-review

DFT simulation of the X-ray diffraction pattern of aluminum-ion-intercalated graphite used as the cathode material of the aluminum-ion battery

Li, J., Liu, Q., Flores, R. A., Lemmon, J. & Bligaard, T., 2020, In : Physical Chemistry Chemical Physics. 22, 10, p. 5969-5975

Research output: Contribution to journalJournal articleResearchpeer-review

Enhanced CO tolerance of Pt clusters supported on graphene with lattice vacancies

Hamamoto, Y., Wella, S. A., Inagaki, K., Abild-Pedersen, F., Bligaard, T., Hamada, I. & Morikawa, Y., 2020, In : Physical Review B. 102, 7, 11 p., 075408.

Research output: Contribution to journalJournal articleResearchpeer-review

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2017

Bottom-Up Design of a Copper-Ruthenium Nanoparticulate Catalyst for Low-Temperature Ammonia Oxidation

Chakraborty, D., Damsgaard, C. D., Silva, H. J. L., Conradsen, C. N., Olsen, J. L., de Carvalho, H. W. P., Mutz, B., Bligaard, T., Hoffmann, M. J., Grunwaldt, J-D., Studt, F. & Chorkendorff, I., 2017, In : Angewandte Chemie International Edition. 56, 30, p. 8711-8715 6 p.

Research output: Contribution to journalJournal articleResearchpeer-review

2014

Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts

Lysgaard, S., Landis, D. D., Bligaard, T. & Vegge, T., 2014, In : Topics in Catalysis. 57, 1-4, p. 33-39

Research output: Contribution to journalJournal articleResearchpeer-review

The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study

Tripkovic, V., Cerri, I., Bligaard, T. & Rossmeisl, J., 2014, In : Catalysis Letters. 144, 3, p. 380-388

Research output: Contribution to journalJournal articleResearchpeer-review

2013

DFT based study of transition metal nano-clusters for electrochemical NH3 production

Howalt, J. G., Bligaard, T., Rossmeisl, J. & Vegge, T., 2013, In : Physical Chemistry Chemical Physics. 15, p. 7785-7795

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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384 Downloads (Pure)

Platinum redispersion on metal oxides in low temperature fuel cells

Tripkovic, V., Cerri, I., Nagami, T., Bligaard, T. & Rossmeisl, J., 2013, In : Physical Chemistry Chemical Physics. 15, 9, p. 3279-3285

Research output: Contribution to journalJournal articleResearchpeer-review

2012

A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction

Skulason, E., Bligaard, T., Gudmundsdottir, S., Studt, F., Rossmeisl, J., Abild-Pedersen, F., Vegge, T., Jonsson, H. & Nørskov, J. K., 2012, In : Physical Chemistry Chemical Physics. 14, 3, p. 1235-1245

Research output: Contribution to journalJournal articleResearchpeer-review

Construction of New Electronic Density Functionals with Error Estimation Through Fitting

Petzold, V., Bligaard, T. & Jacobsen, K. W., 2012, In : Topics in Catalysis. 55, 5-6, p. 402-417

Research output: Contribution to journalJournal articleResearchpeer-review

Study of the "Fast SCR" -like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3

Doronkin, D. E., Fogel, S., Tamm, S., Olsson, L., Khan, T. S., Bligaard, T., Gabrielsson, P. & Dahl, S., 2012, In : Applied Catalysis B: Environmental. 113-114, p. 228-236

Research output: Contribution to journalJournal articleResearchpeer-review

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1691 Downloads (Pure)

The energies of formation and mobilities of Cu surface species on Cu and ZnO in methanol and water gas shift atmospheres studied by DFT

Rasmussen, D. B., Janssens, T. V. W., Temel, B., Bligaard, T., Hinnemann, B., Helveg, S. & Sehested, J., 2012, In : Journal of Catalysis. 293, p. 205-214

Research output: Contribution to journalJournal articleResearchpeer-review

2011

Density functional theory in surface chemistry and catalysis

Nørskov, J. K., Abild-Pedersen, F., Studt, F. & Bligaard, T., 2011, In : Proceedings of the National Academy of Sciences of the United States of America. 108, 3, p. 937-943

Research output: Contribution to journalJournal articleResearchpeer-review

Descriptor‐Based Analysis Applied to HCN Synthesis from NH3 and CH4

Grabow, L. C., Studt, F., Abild‐Pedersen, F., Petzold, V. G., Kleis, J., Bligaard, T. & Nørskov, J. K., 2011, In : Angewandte Chemie. 123, 20, p. 4697-4701

Research output: Contribution to journalJournal articleResearchpeer-review

Descriptor‐Based Analysis Applied to HCN Synthesis from NH3 and CH4

Grabow, L. C., Studt, F., Abild‐Pedersen, F., Petzold, V. G., Kleis, J., Bligaard, T. & Nørskov, J. K., 2011, In : Angewandte Chemie International Edition. 50, 20, p. 4601-4605

Research output: Contribution to journalJournal articleResearchpeer-review

Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth

Susi, T., Lanzani, G., Nasibulin, A. G., Ayala, P., Jiang, T., Bligaard, T., Laasonen, K. & Kauppinen, E. I., 2011, In : Physical Chemistry Chemical Physics. 13, 23, p. 11303-11307 5 p.

Research output: Contribution to journalJournal articleResearchpeer-review

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides

Vojvodic, A., Vallejo, F. C., Guo, W., Wang, S., Toftelund, A., Studt, F., Martinez, J. I., Shen, J., Man, I. C., Rossmeisl, J., Bligaard, T., Nørskov, J. K. & Abild-Pedersen, F., 2011, In : Journal of Chemical Physics. 134, 24, p. 244509

Research output: Contribution to journalJournal articleResearchpeer-review

On the importance of gradient-corrected correlation for van der Waals density functionals

Wellendorff, J. & Bligaard, T., 2011, In : Topics in catalysis. 54, 16-18, p. 1143-1150 8 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions

Wang, S., Temel, B., Shen, J., Jones, G., Grabow, L., Studt, F., Bligaard, T., Abild-Pedersen, F., Christensen, C. H. & Nørskov, J. K., 2011, In : Catalysis Letters. 141, 3, p. 370-373

Research output: Contribution to journalJournal articleResearchpeer-review

Universal transition state scaling relations for (de)hydrogenation over transition metals

Wang, S., Petzold, V. G., Tripkovic, V., Kleis, J., Howalt, J. G., Skulason, E., Fernández, E. M., Larsen, B. H., Jones, G., Toftelund, A., Falsig, H., Björketun, M., Studt, F., Abild-Pedersen, F., Rossmeisl, J., Nørskov, J. K. & Bligaard, T., 2011, In : Physical Chemistry Chemical Physics. 13, 46, p. 20760-20765

Research output: Contribution to journalJournal articleResearchpeer-review

2010

Electrochemical chlorine evolution at rutile oxide (110) surfaces

Hansen, H. A., Man, I. C., Studt, F., Abild-Pedersen, F., Bligaard, T. & Rossmeisl, J., 2010, In : Physical Chemistry Chemical Physics. 12, 1, p. 283-290

Research output: Contribution to journalJournal articleResearchpeer-review

Mechanism study of floating catalyst CVD synthesis of SWCNTs

Lanzani, G., Susi, T., Ayala, P., Jiang, T., Nasibulin, A. G., Bligaard, T., Pichler, T., Laasonen, K. & Kauppinen, E. I., 2010, In : IPPS physica status solidi (b). 247, 11-12, p. 2708-2712 5 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

Skulason, E., Tripkovic, V., Björketun, M., Gudmundsdottir, S., Karlberg, G., Rossmeisl, J., Bligaard, T., Jonsson, H. & Nørskov, J. K., 2010, In : Journal of Physical Chemistry Part C: Nanomaterials and Interfaces. 114, 42, p. 18182-18197

Research output: Contribution to journalJournal articleResearchpeer-review

RPBE-vdW Description of Benzene Adsorption on Au(111)

Pedersen, J. W., Kelkkanen, K. A., Mortensen, J. J., Lundqvist, B. & Bligaard, T., 2010, In : Topics in Catalysis. 53, 5-6, p. 378-383

Research output: Contribution to journalJournal articleResearchpeer-review

Volcano Relation for the Deacon Process over Transition-Metal Oxides

Studt, F., Abild-Pedersen, F., Hansen, H. A., Man, I. C., Rossmeisl, J. & Bligaard, T., 2010, In : ChemCatChem. 2, 1, p. 98-102

Research output: Contribution to journalJournal articleResearch

2009

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

Hummelshøj, J. S., Landis, D., Voss, J., Jiang, T., Tekin, A., Bork, N. C., Dulak, M., Mortensen, J. J., Adamska, L., Andersin, J., Baran, J. D., Barmparis, G. D., Bell, F., Benzanilla, A. L., Bjork, J., Björketun, M., Bleken, F., Buchter, F., Bürkle, M., Burton, P. D. & 88 others, Buus, B. B., Calborean, A., Casolo, S., Chandler, B., Chi, D. H., Czekaj, I., Datta, S., Datye, A., DeLaRiva, A., Despoja, V., Dobrin, S., Engelund, M., Ferrighi, L., Frondelius, P., Fu, Q., Fuentes, A., Fürst, J. A., Garcia-Fuente, A., Gavnholt, J., Goeke, R., Gudmundsdottir, S., Hammond, K. D., Hansen, H. A., Hibbitts, D., Howalt, J. G., Hruby, S. L., Huth, A., Isaeva, L., Jelic, J., Jensen, I. J. T., Junior, E. H., Kacprzak, K. A., Kelkkanen, K. A., Kelsey, D., Kesanakurthi, D. S., Kleis, J., Klüpfel, P. J., Konstantinov, I., Korytar, R., Koskinen, P., Ande, C. K., Kunkes, E., Larsen, A. H., Lastra, J. M. G., Lin, H., Lopez-Acevedo, O., Mantega, M., Martinez, J. I., Mesa, I. N., Mowbray, D., Mýrdal, J. S. G., Natanzon, Y., Nistor, A., Olsen, T., Park, H., Pedroza, L. S., Petzold, V. G., Plaisance, C., Rasmussen, J. A., Ren, H., Rizzi, M., Ronco, A. S., Rostgaard, C., Saadi, S., Salguero, L. A., Santos, E. J. G., Schoenhalz, A. L., Shen, J., Smedemand, M., Stausholm-Møller, O. J., Jensen, M. O. S., Strange, M., Su, H. B., Temel, B., Toftelund, A., Tripkovic, V., Calle Vallejo, F., Vanin, M., Viswanathan, V., Vojvodic, A., Wang, S., Pedersen, J. W., Thygesen, K. S., Rossmeisl, J., Bligaard, T., Jacobsen, K. W., Nørskov, J. K. & Vegge, T., 2009, In : Journal of Chemical Physics. 131, 1, p. 014101

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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Rate Control and Reaction Engineering

Nørskov, J. K., Bligaard, T. & Kleis, J., 2009, In : Science. 324, 5935, p. 1655-1656

Research output: Contribution to journalJournal articleResearchpeer-review

Towards the computational design of solid catalysts

Nørskov, J. K., Bligaard, T., Rossmeisl, J. & Christensen, C. H., 2009, In : Nature Chemistry. 1, 1, p. 37-46

Research output: Contribution to journalJournal articleResearchpeer-review

Trends for Methane Oxidation at Solid Oxide Fuel Cell Conditions

Kleis, J., Jones, G., Abild-Pedersen, F., Tripkovic, V., Bligaard, T. & Rossmeisl, J., 2009, In : Journal of The Electrochemical Society. 156, 12, p. B1447-B1456

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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472 Downloads (Pure)

Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces

Jiang, T., Mowbray, D., Dobrin, S., Falsig, H., Larsen, B. H., Bligaard, T. & Nørskov, J. K., 2009, In : Journal of Physical Chemistry Part C: Nanomaterials and Interfaces. 113, 24, p. 10548-10553

Research output: Contribution to journalJournal articleResearchpeer-review

2008

BEP-relations for N2 dissociation over stepped transition metal and alloy surfaces

Fronczek-Munter, T. R., Bligaard, T., Christensen, C. H. & Nørskov, J. K., 2008, In : Physical Chemistry Chemical Physics. 10, 34, p. 5202-5206

Research output: Contribution to journalJournal articleResearchpeer-review

First principles calculations and experimental insight into methane steam reforming over transition metal catalysts

Jones, G., Jakobsen, J. G., Shim, S. S., Kleis, J., Andersson, M., Rossmeisl, J., Abild-Pedersen, F., Bligaard, T., Helveg, S., Hinnemann, B., Rostrup-Nielsen, J. R., Chorkendorff, I., Sehested, J. & Nørskov, J. K., 2008, In : Journal of Catalysis. 259, 1, p. 147-160

Research output: Contribution to journalJournal articleResearchpeer-review

Identification of non-precious metal alloy catalysts for selective hydrogenation of acetylene

Studt, F., Abild-Pedersen, F., Bligaard, T., Sørensen, R. Z., Christensen, C. H. & Nørskov, J. K., 2008, In : Science. 320, 5881, p. 1320-1322

Research output: Contribution to journalJournal articleResearchpeer-review

On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene

Studt, F., Abild-Pedersen, F., Bligaard, T., Sørensen, R. Z., Christensen, C. H. & Nørskov, J. K., 2008, In : Angewandte Chemie - International Edition. 47, 48, p. 9299-9302

Research output: Contribution to journalJournal articleResearchpeer-review

Scaling relationships for adsorption energies on transition metal oxide, sulfide, and nitride surfaces

Nørskov, J. K., Fernandez Sanchez, E., Moses, P. G., Toftelund, A., Hansen, H. A., Martinez, J. I., Abild-Pedersen, F., Kleis, J., Hinnemann, B., Rossmeisl, J. & Pedersen, T. B., 2008, In : Angewandte Chemie - International Edition. 47, 25, p. 4683-4686

Research output: Contribution to journalJournal articleResearchpeer-review

1 Downloads (Pure)

Structure Sensitivity of the Methanation Reaction: H2 induced CO dissociation on nickel surfaces

Andersson, M., Abild-Pedersen, F., Remediakis, I., Pedersen, T. B., Jones, G., Engbæk, J., Lytken, O., Horch, S., Nielsen, J. H., Sehested, J., Rostrup-Nielsen, J. R., Nørskov, J. K. & Chorkendorff, I., 2008, In : Journal of Catalysis. 255, 1, p. 6-19

Research output: Contribution to journalJournal articleResearchpeer-review

The nature of the active site in heterogeneous metal catalysis

Nørskov, J. K., Bligaard, T., Larsen, B. H., Abild-Pedersen, F., Chorkendorff, I. & Christensen, C. H., 2008, In : Chemical Society Reviews. 37, 10, p. 2163-2171

Research output: Contribution to journalJournal articleResearchpeer-review

Trends in the Catalytic CO Oxidation Activity of Nanoparticles

Nørskov, J. K., Falsig, H., Larsen, B. H., Kristensen, I. S., Jiang, T., Pedersen, T. B. & Christensen, C. H., 2008, In : Angewandte Chemie - International Edition. 47, 26, p. 4835-4839

Research output: Contribution to journalJournal articleResearchpeer-review

Using scaling relations to understand trends in the catalytic activity of transition metals

Jones, G., Pedersen, T. B., Abild-Pedersen, F. & Nørskov, J. K., 2008, In : Journal of Physics: Condensed Matter. 20, 6, p. 064239

Research output: Contribution to journalJournal articleResearchpeer-review

2007

Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles

Karlberg, G., Jaramillo, T., Skulason, E., Rossmeisl, J., Bligaard, T. & Nørskov, J. K., 2007, In : Physical Review Letters. 99, 12, p. 126101

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode

Skulason, E., Karlberg, G., Rossmeisl, J., Pedersen, T. B., Greeley, J. P., Jonsson, H. & Nørskov, J. K., 2007, In : Physical Chemistry Chemical Physics. 9, p. 3241

Research output: Contribution to journalJournal articleResearchpeer-review

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510 Downloads (Pure)

Direct NO decomposition over stepped transition-metal surfaces

Falsig, H., Bligaard, T., Christensen, C. H. & Nørskov, J. K., 2007, In : Pure and Applied Chemistry. 79, 11, p. 1895-1903

Research output: Contribution to journalJournal articleResearchpeer-review

Discovery of technical methanation catalysts based on computational screening

Sehested, J., Larsen, K. E., Kustov, A., Frey, A. M., Johannessen, T., Bligaard, T., Andersson, M., Nørskov, J. K. & Christensen, C. H., 2007, In : Topics in Catalysis. 45, 1-4, p. 9-13

Research output: Contribution to journalJournal articleResearchpeer-review

1 Downloads (Pure)

Insights into the Reactivity of Supported Au Nanoparticles: Combining Theory and Experiments

Janssens, T. V. W., Clausen, B. S., Larsen, B. H., Falsig, H., Christensen, C. H., Bligaard, T. & Nørskov, J. K., 2007, In : Topics in catalysis. 44, 1-2, p. 15-26

Research output: Contribution to journalJournal articleResearchpeer-review

Ligand effects in heterogeneous catalysis and electrochemistry

Pedersen, T. B. & Nørskov, J. K., 2007, In : Electrochimica Acta Sp. Iss.. 52, 18, p. 5512-5516

Research output: Contribution to journalJournal articleResearchpeer-review

1 Downloads (Pure)

Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces

Abild-Pedersen, F., Greeley, J. P., Studt, F., Rossmeisl, J., Fronczek-Munter, T. R., Moses, P. G., Skulason, E., Bligaard, T. & Nørskov, J. K., 2007, In : Physical Review Letters. 99, 1, p. 016105

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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823 Downloads (Pure)

Trends in catalytic NO decomposition over transition metal surfaces

Falsig, H., Bligaard, T., Rass-Hansen, J., Kustov, A., Christensen, C. H. & Nørskov, J. K., 2007, In : Topics in Catalysis. 45, 1-4, p. 117-120

Research output: Contribution to journalJournal articleResearchpeer-review

2006

Computational materials design from first principles

Pedersen, T. B., Andersson, M., Jacobsen, K. W., Skriver, H. L., Christensen, C. H. & Nørskov, J. K., 2006, In : M R S Bulletin. december issue

Research output: Contribution to journalJournal articleResearchpeer-review

Electronic-Structure-Based Design of Ordered Alloys

Bligaard, T., Andersson, M. P., Jacobsen, K. W., Skriver, H. L., Christensen, C. H. & Nørskov, J. K., 2006, In : M R S Bulletin. 31, 12, p. 986-990

Research output: Contribution to journalJournal articleResearchpeer-review

Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts

Andersson, M., Bligaard, T., Kustov, A., Larsen, K. E., Greeley, J. P., Johannessen, T., Christensen, C. H. & Nørskov, J. K., 2006, In : Journal of Catalysis. 239, 2, p. 501-506

Research output: Contribution to journalJournal articleResearchpeer-review