Andrew J. Medford

Post Doctoral Researcher - Georgia Institute of Technology

I am interested in understanding trends in activity and selectivity of synthesis gas conversion using computational methods. Initial work has focused on modeling methane, methanol, and ethanol synthesis from CO and H2 using a combination of density functional theory (DFT) and micro-kinetic modeling. More generally, I am interested in developing automated schemes for reaction analysis and uncertainty quantification in kinetic modeling. I developed the Catalysis Micro-kinetic Analysis Package (CatMAP) in order to automate the process of creating and solving micro-kinetic models, and have made this software available online (www.github.com/ajmedford/catmap). My work at SUNCAT focuses on applying this and other tools in order to provide fundamental understanding and make robust predictions about trends in catalytic activity and selectivity.

Publications

To address surface reaction network complexity using scaling relations machine learning and DFT calculations. Zachary W. Ulissi, Andrew J. Medford, Thomas Bligaard, Jens K. Nørskov . Nature Communications Framework for Scalable Adsorbate–Adsorbate Interaction Models. Max J. Hoffmann, Andrew Medford, Thomas Bligaard . The Journal of Physical Chemistry C , 120 , 13087- 13094 . 2016.
Analyzing the Case for Bifunctional Catalysis. M. Andersen, A. J. Medford, J. K. Nørskov, K. Reuter . Angewandte Chemie - International Edition , 55 , 5210- . 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 , 138 , 3705- 3714 . 2016.
Degree of rate control approach to computational catalyst screening. Christopher A. Wolcott, Andrew J. Medford, Felix Studt, Charles T. Campbell . Journal of Catalysis , 330 , 197- 207 . 2015. From the Sabatier Principle to a Predictive Theory of Transition Metal Heterogeneous Catalysis. Andrew J. Medford, Aleksandra Vojvodic, Johannes Voss, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard, Anders Nilsson, Jens K. Nørskov . Journal of Cataysis , 328 , 36- 42 . 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 , 145 , 794- 807 . 2015. Assessing the reliability of calculated catalytic ammonia synthesis rates. Andrew J. Medford, Jess Wellendorff, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Karsten W. Jacobsen, Thomas Bligaard, Jens K. Nørskov . Science , 345 , 197- 200 . 2014.
Departures from the Adsorption Energy Scaling Relations for Metal Carbide Catalysts. Ronald Michalsky, Yin-Jia Zhang, Andrew J. Medford, Andrew A. Peterson . The Journal of Physical Chemistry C , 118 , 13026- 13034 . 2014. Methanol-to-hydrocarbons conversion: The alkene methylation pathway. Rasmus Y. Brogaarda, Reynald Henry, Yves Schuurman, Andrew J. Medford, Poul Georg Moses, Pablo Beato, Stian Svelle, Jens K. Nørskov, Unni Olsbye . Journal of Catalysis , 314 , 159- 169 . 2014.