(748a) Rational Catalyst Design for Nitrogen Reduction and Water Splitting

In this talk I will first address how a quantitative theory of heterogeneous transition metal catalysis is able to make predictions as well as explain limitations of catalyst performance. This enables rational design of catalysts. In Ref. 1 it was demonstrated that there is ample room for finding better nitrogen reduction catalysts if we could find effective ways of circumventing the energy scaling relations, or finding active site motifs that have a lower-lying scaling relation than the ones found for metal surfaces. I will further discuss possible strategies to overcome these energy scaling relations.³ The oxygen evolution reaction on transition metal oxides will be used as an illustrative example.^3,4

1. Exploring the limits: A low-pressure, low-temperature Haber-Bosch process, A. Vojvodic, A. J. Medford, F. 
Studt, F. Abild-Pedersen, T. S. Khan, T. Bligaard, and J. K. Nørskov, Chemical Physics 
Letters 598, 108-112 (2014). 

2. New Design Paradigm for Heterogeneous Catalysts, A.Vojvodic and J. K. Nørskov, National Science Review, 
Accepted, doi: 10.1093/nsr/nwv023 (2015).
3. Improving Oxygen Electrochemistry Through Nanoscopic Confinement, A. D. Doyle, J. H. Montoya, and A. 
Vojvodic, ChemCatChem 7, 738-742 (2015).
4. Interface Controlled Oxidation States in Layered Cobalt Oxide Nano-Islands on Gold A. S. Walton, J. Fester, 
M. Bajdich, M. A. Arman, J. Osiecki, J. Knudsen, A. Vojvodic, and J. V. Lauritsen, ACS Nano 9, 2445-2453 
(2015).