1. Home
  2. System scaling relations

System scaling relations

Recently, we have shown for a number of different systems that adsorbates with comparable electronic energy levels interact with the same surfaces in a similar way. The degeneracy of the energy levels now fully describes how different energies correlate and each line shift according to the surface structure (its reactivity). This means that we can determine the energetics of a reaction from much fewer calculations.

Such models of reactivity trends that single out the important parameters describing the catalytic activity or selectivity are the essential prerequisites for the tailoring of surfaces with specified catalytic properties. In principle, there are many parameters that enter into the kinetics of a given reaction: the energy of all intermediates and of the transition states separating them is needed to specify the energetics.

Publications
From electricity to fuels: Descriptors for C1 selectivity in electrochemical CO2 reduction. Michael T. Tang, Hongjie Peng, Philomena Schlexer Lamoureux, Michal Bajdich, Frank Abild-Pedersen. Applied Catalysis B: Environmental. 2020
Electric Field Effects in Oxygen Reduction Kinetics: Rationalizing pH Dependence at the Pt(111), Au(111) and Au(100) Electrodes. Sara R. Kelly, Charlotte Kirk, Karen Chan, Jens K. Nørskov. Journal of Physical chemistry C. 2020
Prediction of stable and active (oxy-hydro) oxide nanoislands on noble metal supports for electrochemical oxygen reduction reaction. Seoin Back, Martin H. Hansen, Jose A. Garrido Torres, Zhenghang Zhao, Jens K. Nørskov, Samira Siahrostami, Michal Bajdich. ACS Applied Materials & Interfaces. 2018
Direct Methane to Methanol: The Selectivity-Conversion Limit and Design Strategies. Allegra A. Latimer, Arvin Kakekhani, Ambarish Kulkarni, Jens K. Nørskov. ACS Catalysis. 2018
Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal Active Site Motifs for CO2 Reduction. Zachary Ulissi, Michael Tang, Jianping Xiao, Xinyan Liu, Daniel A Torelli, Mohammadreza Karamad, Kyle Cummins, Christopher Hahn, Nathan S Lewis, Thomas F Jaramillo, Karen Chan, Jens K Norskov. ACS Catalysis. 2017
Understanding trends in electrochemical carbon dioxide reduction rates. Xinyan Liu, Jianping Xiao, Hongjie Peng, Xin Hong, Karen Chan, Jens K. Nørskov. Nature communications. 2017
To address surface reaction network complexity using scaling relations machine learning and DFT calculations.
Scaling Relations for Adsorption Energies on Doped Molybdenum Phosphide Surfaces. Meredith Fields, Charlie Tsai, Leanne D. Chen, Frank Abild-Pedersen, Jens K. Nørskov, Karen Chan. ACS Catalysis. 2017
Mechanistic insights into heterogeneous methane activation. Allegra A. Latimer, Hassan Aljama, Arvin Kakekhani, Jong Suk Yoo, Ambarish Kulkarni, Charlie Tsai, Max Garcia-Melchor, Frank Abild-Pedersen, Jens K. Nørskov. Physical Chemistry Chemical Physics. 2017
Bond Order Conservation Strategies in Catalysis Applied to the NH3 Decomposition Reaction. Liang Yu, Frank Abild-Pedersen. ACS Catalysis. 2017
Understanding trends in C–H bond activation in heterogeneous catalysis. Allegra A. Latimer, Ambarish R. Kulkarni, Hassan Aljama, Joseph H. Montoya, Jong Suk Yoo, Charlie Tsai, Frank Abild-Pedersen, Felix Studt, Jens K. Nørskov. Nature Materials. 2017
Hydrodeoxygenation of phenol to benzene and cyclohexane on Rh (111) and Rh (211) surfaces: Insights from density functional theory. Delfina Garcia-Pintos, Johannes Voss, Anker D Jensen, Felix Studt. Journal of Physical Chemistry C. 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
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
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
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
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
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
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
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
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
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
Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions. Shenguang Wang, Burcin Temel, Juan A. Shen, Glenn Jones, Lars C. Grabow, Felix Studt, Thomas Bligaard, Frank Abild-Pedersen, Jens K. Nørskov. Catalysis Letters. 2011
Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4. Lars C. Grabow, Felix Studt, Frank Abild-Pedersen, Vivien Petzold, Jesper Kleis, Thomas Bligaard, Jens K. Nørskov. Angewandte Chemie Int. Ed.. 2011