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Start of funding 01.07.2014

Catalyst Screening for Energy-Related Processes, Using Scaling-Relation Based Kinetic Monte Carlo Modeling

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Over the past years first-principles based microkinetic modeling has evolved into an invaluable contributor to mechanistic understanding of heterogeneously catalyzed processes and the identification of new, improved catalysts. The objective of the project is to overcome existing limitations with respect to the complexity of tractable processes through suitable linkage of approximate kinetic parameters. As a showcase system the investigations will focus on the selective synthesis of higher alcohols from synthesis gas, as an attractive energy solution process that would yield these sustainable fuel substitutes in larger quantities and thereby reduce oil dependency and greenhouse gas emissions. The generated insight will directly be exploited in refined screening protocols to identify alternative metal compounds, promotion or doping strategies to replace the prohibitively expensive rhodium.

Final report:
The aims of the project was to establish a long-term collaboration between the groups of Prof. Jens Nørskov at Stanford and Prof. Karsten Reuter at TU Munich. Centered in the area of first-principles predictive-quality modeling of heterogeneous catalysis the objective was specifically to unite the complementary expertise of the two groups and explore a novel approach to microkinetic modeling of complex reaction networks. For this, scaling relations are employed to reduce the number of required (and computationally expensive) first-principles energetic parameters, while kinetic Monte Carlo simulations are employed to fully resolve a possible structural heterogeneity of the catalyst surface. A first application to methanation at transition metal surfaces fully confirms the expected feasibility and added benefit of the approach. An extension to the more complex alcohol synthesis reaction network is planned for the continuing collaboration, the success of which is already highlighted in a first joint publication in Angewandte Chemie.