One of the main objectives in catalysis research is to find ways to accelerate the search for active and selective catalysts for heterogeneous reactions. The main pillar to achieving this is a molecular level understanding of the interactions between the surface of a catalyst and the intermediates and transition states of a given reaction. Such an accelerated approach has been made possible due to recent advances in electronic structure theory so that one now can carry out reactions on the computer on large numbers of heterogeneous catalysts, and then screen these to find new candidates with higher activity, selectivity and stability. This method involves finding correlations between the adsorption and reaction energetics of the process, identifying descriptors for these correlations, and then make use of these descriptors to simulate reaction kinetics in this low-dimensional descriptor space. In this presentation I will use the steam reforming of methane as a test reaction for demonstrating the strength of this strategy. CH4 steam reforming is one of the most commonly used processes for the inexpensive production of H2 and synthesis gas. Years of testing have shown that a number of transition metals are active for this reaction. But the question is whether one could use simulations combined with this experimental knowledge to develop a pool of better metal alloy candidates for the reaction?

Catalyst design principles: An application to the steam reforming of methane

249th National Meeting (2015)

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