The ability to design new and better heterogeneous catalysts for important industrial processes has been at the forefront of chemical research for many years. The process involves screening of large number of metals, alloys or compounds and ways to cut down on the time needed to find the best candidates is very important. In order not to get lost in the large quantities of data, simplification schemes that still contain the key elements of the reaction are required. Adsorption and transition state scaling relations constitutes such a scheme that not only maps the reaction relevant information in terms of few parameters but also provides an efficient way of screening for new materials in a continuous multi-dimensional energy space. In this presentation I will outline the efforts made within computational heterogeneous to develop this approach and provide possible schemes to address higher complexity when considering larger molecules or more complex surface structures.<br/><br/>

Screening approaches in computational heterogeneous catalysis

251st National Meeting (2016)

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