1. Home
  2. Method scaling relations

Method scaling relations

At SUNCAT, one of our newest focus areas involves a new category of correlations. Apart from comparing different properties or different systems, we are now also searching for correlations between the same systems and properties but measured using different methods.

An obvious example of this, is the comparison of calculated vs experimentally measured observables. But it could also be correlations between two calculated results performed at different levels of theory.

Publications
Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models. Sudarshan Vijay, Hendrik Heenen, Aayush Singh, Karen Chan, Johannes Voss. Journal of Computational Chemistry. 2023
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
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
An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces. Colin F. Dickens, Joseph H Montoya, Ambarish R Kulkarni, Michal Bajdich, Jens K. Nørskov . Surface Science. 2019
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
Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys. Mie Andersen, Andrew J. Medford, Jens K. Nørskov, Karsten Reuter. ACS Catalysis. 2017
To address surface reaction network complexity using scaling relations machine learning and DFT calculations.
Bond Order Conservation Strategies in Catalysis Applied to the NH3 Decomposition Reaction. Liang Yu, Frank Abild-Pedersen. ACS Catalysis. 2017
Functional Independent Scaling Relation for ORR/OER Catalysts. Rune Christensen, Heine A. Hansen, Colin F. Dickens, Jens K. Nørskov , Tejs Vegge. The Journal of Physical Chemistry C. 2016
Two-Dimensional Materials as Catalysts for Energy Conversion. Samira Siahrostami, Charlie Tsai, Mohammadreza Karamad, Ralph Koitz, Max García-Melchor, Michal Bajdich, Aleksandra Vojvodic, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. Catalysis Letters. 2016
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
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