Fig. 2: Distribution of adsorption energies (left) and OCO-angles (right). | Nature Communications

Fig. 2: Distribution of adsorption energies (left) and OCO-angles (right).

From: Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides

Fig. 2

The distribution is shown for the whole dataset (black), for the top subgroups of sites with OCO < 132° angles (blue) and l(C–O) > 1.30 Å (green). The subgroups obtained with adsorption energy constraint are marked with “c.” and shown with dashed lines. The adsorption energy Eads is defined as the difference between the total energy of the slab with adsorbed CO2 and the sum of total energies of the clean slab and an isolated CO2 molecule.

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