Opening up the black box of heterogeneous catalysis | 9/23/2019 | Staff
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Researchers from ICIQ's López group present a new method that allows for the rational design of heterogeneous catalysts. After applying principal component analysis and regression (PCA) to the adsorption energies of 71 different C1 and C2 species on 12 close-packed (transition) metal surfaces, the scientists elucidated for the first time an interpretable model in heterogeneous catalysis.

The team's new method, published in Nature Communications, will facilitate the discovery of heterogeneous catalysts able to transform the non-edible fraction of biomass into valuable chemical products. The procedure reduces the number of calculations by a factor of 20 while retaining error bars comparable to density functional theory (DFT).

Biomass - Molecules - Structures - Reaction - Sites

Biomass molecules are big. With complex molecular structures, there are many reaction sites to be considered when biomass interacts with a catalyst. A relatively small molecule, such as a C6, could present a reaction network of about 500,000 reactions—making it too time and resource-demanding to study using current models. In contrast, by studying C1 and C2 species the scientists now can extrapolate the behavior to bigger molecules commonly found in biomass.

The researchers from the López group applied PCA, a simple and unsupervised Machine Learning technique, to reduce the dimensionality of the problem. After analyzing the formation energies of 71 adsorbates on 12 close-packed metal surfaces, the researchers obtained a two-term linear expression...
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