Towards in-silico design of heterogeneous catalystsDensity functional theory (DFT) and kinetic rate modeling has reached a level of speed and accuracy where they can be used to describe rates of complete catalytic reactions on transition?metal surfaces. The direct computational search for new catalytic materials is thereby?within reach. However, the number of necessary DFT calculations to perform �design�?currently makes such direct search prohibitively computationally demanding. To?accelerate the design process, we derive a set of simple descriptors that can?be effectively computationally screened. In this derivation we utilize a number?of versatile linear scaling energy relations between surface adsorbates. This ?allows us to construct a search space of significantly reduced dimensionality,?thus enabling the fast computational screening for new catalyst materials. The?methodology is applied to the search for new catalysts to be used in synthetic?fuel production. The methodology highlights the need for constructing large databases of reliably calculated materials properties.

Scaling relations applied to synthetic fuel production

243rd National Meeting (2012)

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