A survey of experimental and theoretical results concerning the thermodynamics and kinetics of surface chemical reactions of importance in late transition metal catalysis for energy technology will be presented.  Topics include:  (1) calorimetric measurements of the adsorption energies of small molecules and molecular fragments on single crystal surfaces, and their comparison to DFT results; (2) new measurements of the entropies of adsorbates and the trends they follow, and (3) new ways to estimate prefactors in the rate constants for elementary steps in surface reactions..  We will also discuss how to use these together with DFT calculations and/or elementary-step rate measurements to build microkinetic models for multi-step catalytic reactions.  Finally, we will discuss a method for analyzing these to quantify the extent to which each elementary step and intermediate controls the net rate, and describe how one can use this to define the key descriptors that can be used for computational searches to discover better catalyst materials.Work supported by NSF and DOE-OBES Chemical Sciences Division.

Thermodynamics and kinetics of elementary reaction steps on late transition metal catalysts, and using them to search for better catalysts

247th National Meeting (2014)

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