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Electrocatalysis
At Suncat we are developing a methodology for analyzing electrochemical reactions at surfaces with density functional theory. We utilize this methodology to understand elementary electrochemical processes at the solid-liquid interface and to computationally search for novel electrocatalytic materials. We particularly focus on fuel cell chemistry, electrolysis, electrochemical synthesis of hydrocarbons, and electrocatalytic ammonia production as a small-scale alternative to the Haber-Bosch process.
Publications
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
Theoretical Study of EMIM+ Adsorption on Silver Electrode Surfaces.Makoto Urushihara, Karen Chan, Chuan Shi, Jens K. Nørskov. Journal of Physical Chemistry C. 2015
Engineering high-performance Pd core–MgO porous shell nanocatalysts via heterogeneous gas-phase synthesis.Vidya D. Singh, Cathal Cassidy, Frank Abild-Pedersen, Jeong-Hwan Kim, Kengo Aranishi, Sushant Kumar, Chhagan Lal, Christian Gspan, Werner Groggerc, Mukhles Sowwan. Nanoscale. 2015
Electrochemical Barriers Made Simple.Karen R. Chan, Jens K. Nørskov. Journal of Physical Chemistry Letters. 2015
Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2.Mohammadreza Karamad, Heine A. Hansen, Jan Rossmeisl, Jens K. Nørskov. ACS Catalysis. 2015
Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction.Joseph H. Montoya, Chuan Shi, Karen Chan, Jens K. Nørskov. Journal of Physical Chemistry Letters. 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
Molybdenum Phosphosulfide: An Active, Acid-Stable Earth-Abundant Catalyst for the Hydrogen Evolution Reaction.Jakob Kibsgaard, Thomas F. Jaramillo. Angewandte Chemie International Edition. 2014
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
Unifying Solution and Surface Electrochemistry: Limitations and Opportunities in Surface Electrocatalysis.Venkat Viswanathan, Heine A. Hansen. Topics in Catalysis. 2014
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
Electroreduction of Methanediol on Copper.Heine A. Hansen, Joseph H. Montoya, Yin-Jia Zhang, Chuan Shi, Andrew A. Peterson, Jens K. Nørskov. Catalysis Letters. 2013
DFT based study of transition metal nano-clusters for electrochemical NH 3 production.Jakob G. Howalt, Thomas Bligaard, Jan Rossmeisl, Tejs Vegge. Physical Chemistry Chemical Physics. 2013
Modeling CO2 reduction on Pt(111).Chuan Shi, Christopher P. O'Grady, Andrew A. Peterson, Heine A. Hansen, Jens K. Nørskov. Physical Chemistry Chemical Physics. 2013
Insights into C-C Coupling in CO2 Electroreduction on Copper Electrodes.Joseph H. Montoya, Andrew A. Peterson, Jens K. Nørskov. ChemCatChem. 2013
Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO 2Reduction to CO.Heine A. Hansen, Joel B. Varley, Andrew A. Peterson, Jens K. Nørskov. The Journal of Physical Chemistry Letters. 2013
Platinum redispersion on metal oxides in low temperature fuel cells.Vladimir Tripković, Isotta Cerri, Tetsuo Nagami, Thomas Bligaard, Jan Rossmeisl. Physical Chemistry Chemical Physics. 2013
The Oxygen Reduction Reaction on Nitrogen-Doped Graphene.Felix Studt. Catalysis Letters. 2013
Finite-Size Effects in O and CO Adsorption for the Late Transition Metals.Andrew A. Peterson, Lars C. Grabow, Thomas P. Brennan, Bonggeun Shong, Chinchun Ooi, Di M. Wu, Christina W. Li, Amit Kushwaha, Andrew J. Medford, Felix Mbuga, Lin Li, Jens K. Nørskov. Topics in Catalysis. 2012
Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides.Mónica García-Mota, Michal Bajdich, Venkat Viswanathan, Aleksandra Vojvodic, Alexis T. Bell, Jens K. Nørskov. The Journal of Physical Chemistry C. 2012
Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis.Hai-Yan Su, Yelena Gorlin, Isabela C. Man, Federico Calle-Vallejo, Jens K. Nørskov, Thomas F. Jaramillo, Jan Rossmeisl. Physical Chemistry Chemical Physics. 2012
Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces.Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Jens K. Nørskov. ACS Catalysis. 2012
Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts: In Situ XAS and DFT Study.Daniel Friebel, Venkat Viswanathan, Daniel J. Miller, Toyli Anniyev, Hirohito Ogasawara, Ask H. Larsen, Christopher P. O’Grady,, Jens K. Nørskov, Anders Nilsson. Journal of the American Chemical Society. 2012
Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111).Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Thomas Francisco Jaramillo, Heinz Pitsch, Jens K. Nørskov. The Journal of Physical Chemistry C. 2012
Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes.Vladimir Tripković, Frank Abild-Pedersen, Felix Studt, Isotta Cerri, Tetsuo Nagami, Thomas Bligaard, Jan Rossmeisl. ChemCatChem. 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
A theoretical evaluation of possible transition metal electro- catalysts for N 2 reduction.Egill Skúlason, Thomas Bligaard, Sigrídur Gudmundsdóttir, Felix Studt, Jan Rossmeisl, Frank Abild-Pedersen, Tejs Vegge, Hannes Jónssonac, Jens K. Nørskov. Physical Chemistry Chemical Physics. 2012
The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction.Wei Tang, Andrew A. Peterson, Ana Sofia Varela, Zarko P. Jovanov, Lone Bech, William J. Durand, Søren Dahl, Jens K. Nørskov, Ib Chorkendorff. Physical Chemistry Chemical Physics. 2012
Solar hydrogen production with semiconductor metal oxides : new directions in experiment and theory.Álvaro Valdés, Jeremie Brillet, Michael Grätzel, Hildur Gudmundsdóttir, Heine A. Hansen, Hannes Jónsson, Peter Klüpfel, Geert-Jan Kroes, Florian Le Formal, Isabela C. Man, Rafael S. Martins, Jens K. Nørskov, Jan Rossmeisl, Kevin Sivula, Aleksandra Vojvodic, Michael Zäch. Physical Chemistry Chemical Physics. 2012
Optimizing Perovskites for the Water-Splitting Reaction.Aleksandra Vojvodic, Jens K. Nørskov. Science. 2011
Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries.Venkat Viswanathan, Kristian S. Thygesen, Jens S. Hummelshøj, Jens K. Nørskov, Girish Girishkumar, Bryan D. McCloskey, Alan C. Luntz. The Journal of Chemical Physics. 2011
Trends in oxygen reduction and methanol activation on transition metal chalcogenides.Georgios A. Tritsaris, Jens K. Nørskov, Jan Rossmeisl. Electrochimica Acta. 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
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
Hydrogen evolution on Au(111) covered with submonolayers of Pd.Mårten E. Björketun, Gustav S. Karlberg, Jan Rossmeisl, Ib Chorkendorff, Holger Wolfschmidt, Ulrich Stimming, Jens K. Nørskov. Physical Review B. 2011
Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction on Pt.Georgios A. Tritsaris, Jeff Greeley, Jan Rossmeisl, Jens K. Nørskov. Catalysis Letters. 2011
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations.Egill Skúlason, Vladimir Tripkovic, Mårten E. Björketun, Sigrídur Gudmundsdóttir, Gustav Karlberg, Jan Rossmeisl, Thomas Bligaard, Hannes Jónsson, Jens K. Nørskov. The Journal of Physical Chemistry C. 2010
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels.Andrew A. Peterson, Frank Abild-Pedersen, Felix Studt, Jan Rossmeisl, Jens K. Nørskov. Energy & Environmental Science. 2010