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Descriptors
The descriptor based approach to design of new catalysts and materials is founded on the existence of property correlations. Such correlations are products of the underlying electronic structure of the surface or the bulk system and a classification of the property correlations is crucial in further developing the necessary screening methods to efficiently identify new leads for better catalysts or materials with superior properties.
Publications
Density Functional Tight-Binding Models for Band Structures of Transition-Metal Alloys and Surfaces across the d-Block.
Filippo Balzaretti, Johannes Voss. Journal of Chemical Theory and Computation. 2024
Application of machine learning to discover new intermetallic catalysts for the hydrogen evolution and the oxygen reduction reactions.
Carmen Martínez-Alonso, Valentin Vassilev-Galindo, Benjamin M. Comer, Frank Abild-Pedersen, Kirsten T. Winther, Javier LLorca. Catalysis Science and Technology. 2024
Interpretable Machine Learning Models for Practical Antimonate Electrocatalyst Performance.
Shyam Deo, Melissa Kreider, Gaurav Kamat, McKenzie Hubert, José A. Zamora Zeledón, Lingze Wei, Jesse Matthews, Nathaniel Keyes, Ishaan Singh, Thomas Jaramillo, Frank Abild-Pedersen, Michaela Burke Stevens, Kirsten Winther, Johannes Voss. ChemPhysChem. 2024
Understanding the Electronic and Structural Effects in ORR Intermediate Binding on Anion-Substituted Zirconia Surfaces.
Sukanya Sinha, Tejs Vegge, Kirsten T. Winther, Heine Anton Hansen. ChemPhysChem. 2024
A first principles approach to modeling surface site stabilities on multi-metallic catalysts.
Shikha Saini , Joakim Halldin Stenlid, Shyam Deo, Philipp N. Plessow, Frank Abild-Pedersen. ACS Catalysis. 2024
Synergistic Effects of Mixing and Strain in High Entropy Spinel Oxides for Oxygen Evolution Reaction.
Jihyun Baek , Md Delowar Hossain , Pinaki Mukherjee, Junghwa Lee , Kirsten Winther , Juyoung Leem , Yue Jiang , William Chueh , Michal Bajdich, Xiaolin Zheng. Nature Communications. 2023
FEFOS: A method to derive oxide formation energies from oxidation states.
Michael John Craig, Felix Kleuker, Michal Bajdich , Max Garcia-Melchor . Catalysis Science & Technology. 2023
Overcoming Hurdles in Oxygen Evolution Catalyst Discovery via Codesign.
Karun K. Rao, Yungchieh Lai, Lan Zhou, Joel A. Haber, Michal Bajdich, John M. Gregoire. ACS Chemistry of Materials. 2022
Origin of Enhanced Water Oxidation Activity in an Iridium Single Atom Anchored on NiFe Oxyhydroxide Catalyst.
Xueli Zheng, Jing Tang, Alessandro Gallo, Jose A. Garrido Torres, Xiaoyun Yu, Constantine J. Athanitis, Emily May Been, Peter Ercius, Haiyan Mao, Sirine C. Fakra, Chengyu Song, Ryan C. Davis, Jeffrey A. Reimer, John Vinson, Michal Bajdich, Yi Cui. Proceedings of the National Academy of Sciences. 2021
Tuning the electronic structure of Ag-Pd alloys to enhance performance for alkaline oxygen reduction.
José A. Zamora Zeledón, Michaela Burke Stevens, G. T. Kasun Kalhara Gunasooriya, Alessandro Gallo, Alan T. Landers, Melissa E. Kreider, Christopher Hahn, Jens K. Nørskov, Thomas F. Jaramillo. Nature Communication. 2021
Acidic Oxygen Evolution Reaction Activity–Stability Relationships in Ru-Based Pyrochlores.
McKenzie A. Hubert, Anjli M. Patel, Alessandro Gallo, Yunzhi Liu, Eduardo Valle, Micha Ben-Naim, Joel Sanchez, Dimosthenis Sokaras, Robert Sinclair, Jens K. Nørskov, Laurie A. King, Michal Bajdich, Thomas F. Jaramillo. ACS Catal.. 2020
Active Learning Accelerated Discovery of Stable Iridium-oxide Polymorphs for the Oxygen Evolution Reaction.
Raul A. Flores, Christopher Paolucci, Kirsten T. Winther, Ankit Jain, Jose Antonio Garrido Torres, Muratahan Aykol, Joseph H. Montoya, Jens K. Nørskov, Michal Bajdich, Thomas Bligaard. Journal of Chemistry of Materials. 2020
Selective reduction of CO to acetaldehyde with CuAg electrocatalysts.
Lei Wang, Drew C. Higgins, Yongfei Ji, Carlos G. Morales-Guio, Karen Chan, Christopher Hahn, Thomas F. Jaramillo. Proceedings of the National Academy of Sciences. 2020
The Materials Research Platform: Defining the Requirements from User Stories.
M. Aykol, J. S. Hummelshøj, A. Anapolsky, K. Aoyagi, M. Z. Bazant, T. Bligaard, R. D. Braatz, S. Broderick, D. Cogswell, J. Dagdelen, W. Drisdell, E. Garcia, K. Garikipati, V. Gavini, W. E. Gent, L. Giordano, C. P. Gomez, R. Gomez-Bombarelli, C. Balaji Gopal, J. M. Gregoire, J. C. Grossman, P. Herring, L. Hung, T. F. Jaramillo, L. King, H.-K. Kwon, R. Maekawa, A. M. Minor, J. H. Montoya, T. Mueller, C. Ophus, K. Rajan, R. Ramprasad, B. Rohr, D. Schweigert, Y. Shao-Horn, Y. Suga, S. K. Suram, V. Viswanathan, J. F. Whitacre, A. P. Willard, O. Wodo, C. Wolverton, B. D. Storey. Matter. 2019
Insights into the Electrochemical Oxygen Evolution Reaction with ab Initio Calculations and Microkinetic Modeling: Beyond the Limiting Potential Volcano.
Colin F. Dickens, Charlotte Kirk, Jens K. Nørskov. Journal of Physical Chemistry C. 2019
Catalysis-Hub.org, an open electronic structure database for surface reactions.
Kirsten T. Winther, Max J. Hoffmann, Jacob R. Boes, Osman Mamun, Michal Bajdich, Thomas Bligaard. Nature Scientific Data. 2019
Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte.
Stephanie Nitopi, Erlend Bertheussen, Soren B. Scott, Xinyan Liu, Albert K. Engstfeld, Sebastian Horch, Brian Seger, Ifan E.L. Stephens, Karen Chan, Christopher Hahn, Jens K. Nørskov, Thomas F. Jaramillo, Ib Chorkendorff. Chemical Reviews. 2019
Influence of Atomic Surface Structure on the Activity of Ag for the Electrochemical Reduction of CO2 to CO.
Ezra L. Clark, Stefan Ringe, Michael Tang, Amber Walton, Christopher Hahn, Thomas F. Jaramillo, Karen Chan, Alexis T. Bell. ACS Catalysis. 2019
Guiding Electrochemical Carbon Dioxide Reduction Toward Carbonyls Using Copper Silver Thin Films with Interphase Miscibility.
Drew Higgins, Alan T. Landers, Yongfei Ji, Stephanie Nitopi, Carlos G. Morales-Guio, Lei Wang, Karen Chan, Christopher Hahn, Thomas F. Jaramillo. ACS Energy Letters. 2018
Strongly Modified Scaling of CO Hydrogenation in Metal Supported TiO Nanostripes.
Robert Sandberg , Martin H. Hansen, Jens K. Nørskov , Frank Abild-Pedersen, Michal Bajdich. ACS Catalysis. 2018
The Predominance of Hydrogen Evolution on Transition Metal Sulfides and Phosphides under CO2 Reduction Conditions: An Experimental and Theoretical Study.
Alan T. Landers, Meredith Fields, Daniel A. Torelli, Jianping Xiao, Thomas R. Hellstern, Sonja A. Francis, Charlie Tsai, Jakob Kibsgaard, Nathan S. Lewis, Karen Chan, Christopher Hahn, Thomas F. Jaramillo. ACS Energy Letters. 2018
Comparative Analysis of Cobalt Oxide Nanoisland Stability and Edge Structures on Three Related Noble Metal Surfaces: Au(111), Pt(111) and Ag(111).
Jakob Fester, Michal Bajdich, Alex S. Walton, Z. Sun, Philipp N. Plessow, Aleksandra Vojvodic, Jeppe V. Lauritsen. Topics in Catalysis. 2016
Computational Catalyst Screening: Scaling, Bond-order and Catalysis.
Frank Abild-Pedersen. Catalysis Today. 2016
Theoretical Insights into the Selective Oxidation of Methane to Methanol in Copper-Exchanged Mordenite.
Zhi-Jian Zhao, Ambarish Kulkarni, Laia Vilella, Jens K. Nørskov, Felix Studt. ACS Catalysis. 2016
Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning.
Z. W. Ulissi, A. R. Singh, C. Tsai, J. K. Nørskov. Journal of Physical Chemistry Letters. 2016
Homogeneously-Dispersed Multi-Metal Oxygen- Evolving Catalysts.
B. Zhang, X. Zheng, O. Vozny, R. Comin, Michal Bajdich, Max Garcia-Melchor, J. Xu, M. Liu, F. P. García de Arquer, C. T. Dinh, F. Fan, M. Yuan, E. Yassitepe, A. Janmohamed, N. Chen, T. Regier, L. Han, H. L. Xin, L. Zheng, H. Yang, Aleksandra Vojvodic, Edward H. Sargent. Science. 2016
Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production.
Nuoya Yang, Andrew J. Medford, Xinyan Liu, Felix Studt, Thomas Bligaard, Stacey F. Bent, Jens K. Nørskov. Journal of the American Chemical Society. 2016
Degree of rate control approach to computational catalyst screening.
Christopher A. Wolcott, Andrew J. Medford, Felix Studt, Charles T. Campbell. Journal of Catalysis. 2015
Using microkinetic analysis to search for novel anhydrous formaldehyde production catalysts.
Han-Jung Li, Adam C. Lausche, Andrew A. Peterson, Heine A. Hansen, Felix Studt, Thomas Bligaard. Surface Science. 2015
Designing an improved transition metal phosphide catalyst for hydrogen evolution using experimental and theoretical trends.
Jakob Kibsgaard, Charlie Tsai, Karen Chan, Jesse D. Benck, Jens K. Nørskov, Frank Abild-Pedersen, Thomas F. Jaramillo. Energy & Environmental Science. 2015
Predicting Promoter-Induced Bond Activation on Solid Catalysts Using Elementary Bond Orders.
Charlie Tsai, Allegra A. Latimer, Jong Suk Yoo, Felix Studt, Frank Abild-Pedersen. The Journal of Physical Chemistry Letters. 2015
Hydrogenation of CO2 to methanol and CO on Cu/ZnO/Al2O3: Is there a common intermediate or not?.
Edward L. Kunkes, Felix Studt, Frank Abild-Pedersen, Robert Schlögl, Malte Behrens. Journal of Catalysis. 2015
A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction.
Ralph Koitz, Jens K. Nørskov, Felix Studt. Physical Chemistry Chemical Physics. 2015
Transition-state Scaling Relations in Zeolite Catalysis: Influence of Framework Topology and Acid-site Reactivity.
Chuan-Ming Wang, Rasmus Brogaard, Zai-Ku Xie, Felix Studt. Catalysis Science & Technology. 2015
The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts.
Felix Studt, Malte Behrens, Edward L. Kunkes, Nygil Thomas, Stefan Zander, Andrey Tarasov, Julia Schumann, Elias Frei, Joel B. Varley, Frank Abild-Pedersen, Jens K. Nørskov, Robert Schlögl. ChemCatChem. 2015
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends.
Andrew J. Medford, Chuan Shi, Max J. Hoffmann, Adam C. Lausche, Sean R. Fitzgibbon, Thomas Bligaard, Jens K. Nørskov. Catalysis Letters. 2015
Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption.
Charlie Tsai, Karen Chan, Jens K. Nørskov, Frank Abild-Pedersen. Journal of Physical Chemistry Letters. 2014
Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes.
Chuan-Ming Wang, Rasmus Y. Brogaard, Bert M. Weckhuysen, Jens K. Nørskov, Felix Studt. The Journal of Physical Chemistry Letters. 2014
Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition.
Jong Suk Yoo, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. ACS Catalysis. 2014
Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol.
Felix Studt, Irek Sharafutdinov, Frank Abild-Pedersen, Christian F. Elkjær, Jens S. Hummelshøj, Søren Dahl, Ib Chorkendorff, Jens K. Nørskov. Nature Chemistry. 2014
On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets.
Hanne Falsig, Juan Shen, Tuhin Suvra Khan, Wei Guo, Glenn Jones, Søren Dahl, Thomas Bligaard. Topics in Catalysis. 2014
Unifying Solution and Surface Electrochemistry: Limitations and Opportunities in Surface Electrocatalysis.
Venkat Viswanathan, Heine A. Hansen. Topics in Catalysis. 2014
Electronic Structure Effects in Transition Metal Surface Chemistry.
Aleksandra Vojvodic, Jens K. Nørskov, Frank Abild-Pedersen. Topics in Catalysis. 2014
In silico search for novel methane steam reforming catalysts.
Yue Xu, Adam C Lausche, Shengguang Wang, Tuhin S Khan, Frank Abild-Pedersen, Felix Studt, Jens K Nørskov, Thomas Bligaard. New Journal of Physics. 2013
Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water.
Michal Bajdich, Mónica García-Mota, Aleksandra Vojvodic, Jens K. Nørskov, Alexis T. Bell. Journal of the American Chemical Society. 2013
Stability of Pt-Modified Cu(111) in the Presence of Oxygen and Its Implication on the Overall Electronic Structure.
Henrik Öberg, Toyli Anniyev, Aleksandra Vojvodic, Sarp Kaya, Hirohito Ogasawara, Daniel Friebel, Daniel J. Miller, Dennis Nordlund, Uwe Bergmann, Mathias P. Ljungberg, Frank Abild-Pedersen, Anders Nilsson, Lars G. M. Pettersson. The Journal of Physical Chemistry C. 2013
Interlayer Carbon Bond Formation Induced by Hydrogen Adsorption in Few-Layer Supported Graphene.
Srivats Rajasekaran, Frank Abild-Pedersen, Hirohito Ogasawara, Anders Nilsson, Sarp Kaya. Physical Review Letters. 2013
Theoretical evidence for low kinetic overpotentials in Li-O2 electrochemistry.
Jens S. Hummelshøj, Alan C. Luntz, Jens K. Nørskov. The Journal of Chemical Physics. 2013
Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO 2(110).
Mónica García-Mota, Aleksandra Vojvodic, Frank Abild-Pedersen, Jens K. Nørskov. The Journal of Physical Chemistry C. 2013
Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters.
Lin Li, Ask H. Larsen, Nichols A. Romero, Vitali A. Morozov, Christian Glinsvad, Frank Abild-Pedersen, Jeff Greeley, Karsten W. Jacobsen, Jens K. Nørskov. The Journal of Physical Chemistry Letters. 2012
Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111).
Eric M. Karp, Charles T. Campbell, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov. The Journal of Physical Chemistry C. 2012
An orbital-overlap model for minimal work functions of cesiated metal surfaces.
Sharon H Chou, Johannes Voss, Igor Bargatin, Aleksandra Vojvodic, Roger T Howe, Frank Abild-Pedersen. Journal of Physics: Condensed Matter. 2012
Reversible graphene-metal contact through hydrogenation.
Srivats Rajasekaran, Sarp Kaya, Frank Abild-Pedersen, Toyli Anniyev, Fan Yang, Dario Stacchiola, Hirohito Ogasawara, Anders Nilsson. Physical Review B. 2012
Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces.
Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Jens K. Nørskov. ACS Catalysis. 2012
Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation.
Andrew J. Medford, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov. Journal of Catalysis. 2012
Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters.
Lars C. Grabow, Britt Hvolbæk, Hanne Falsig, Jens K. Nørskov. Topics in Catalysis. 2012
Photoelectrocatalysis and electrocatalysis on silicon electrodes decorated with cubane-like clusters.
Yidong Hou, Billie L. Abrams, Peter C. K. Vesborg, Mårten E. Björketun, Konrad Herbst, Lone Bech, Brian Seger, Thomas Pedersen, Ole Hansen , Jan Rossmeisl, Søren Dahl, Jens K. Nørskov, Ib Chorkendorff. Journal of Photonics for Energy. 2012
Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts.
Andrew A. Peterson, Jens K. Nørskov. The Journal of Physical Chemistry Letters. 2012
Optimizing Perovskites for the Water-Splitting Reaction.
Aleksandra Vojvodic, Jens K. Nørskov. Science. 2011
Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces.
Glenn Jones, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov, Thomas Bligaard. Chemical Engineering Science. 2011
Electronic shell structure and chemisorption on gold nanoparticles.
Ask H. Larsen, Jesper Kleis, Kristian S. Thygesen, Jens K. Nørskov, Karsten W. Jacobsen. Physical Review B. 2011
Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition‐Metal Substitution.
Mónica García-Mota, Aleksandra Vojvodic, Horia Metiu, Isabela C. Man, Hai-Yan Su, Jan Rossmeisl, Jens K. Nørskov. ChemCatChem. 2011
Universal transition state scaling relations for (de)hydrogenation over transition metals.
Shenguang Wang, Vivien Petzold, Vladimir Tripkovic, Jesper Kleis, Jakob G. Howalt, Egill Skúlason, Eva M. Fernández, Britt Hvolbæk, Glenn Jones, Anja Toftelund, Hanne Falsig, Mårten Björketun, Felix Studt, Frank Abild-Pedersen, Jan Rossmeisl, Jens K. Nørskov, Thomas Bligaard. Physical Chemistry Chemical Physics. 2011
Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces.
William J. Durand, Andrew A. Peterson, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov. Surface Science. 2011
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids.
Jesper Kleis, Jeff Greeley, Nichols A. Romero, Vitali A. Morozov, Hanne Falsig, Ask H. Larsen, Jianmin Lu, Jens J. Mortensen, Marcin Dułak, Kristian S. Thygesen, Jens K. Nørskov, Karsten W. Jacobsen. Catalysis Letters. 2011
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces.
Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Jens K. Nørskov. ChemCatChem. 2011
Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution.
Yidong Hou, Billie L. Abrams, Peter C. K. Vesborg, Mårten E. Björketun, Konrad Herbst, Lone Bech, Alessandro M. Setti, Christian D. Damsgaard, Thomas Pedersen, Ole Hansen, Jan Rossmeisl, Søren Dahl, Jens K. Nørskov, Ib Chorkendorff. Nature materials. 2011
Density functional theory in surface chemistry and catalysis.
Jens K. Nørskov, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard. Proceedings of the National Academy of Sciences. 2011