Fig. 3: Methanol decomposition.
From: An end-to-end framework for reactivity in heterogeneous catalysis
a, Network visualization. Species with the same label represent constitutional isomers. b, Reaction (ΔE) and activation (Eact) energies obtained with GAME-Net-UQ versus data from ref. 61 obtained using DFT. The highlighted band represents the parity line of ±0.2 eV. n = 176 (22 surface reactions × 4 metals × 2 properties). c, CO formation rates from kinetic simulations on metal surfaces as function of the predicted CO adsorption energy. d, Parity plot between predicted and experimental values from ref. 56 of the normalized CO rates. Predictions obtained by aggregating the rates from each hkl surface weighted by its fractional area from ref. 60. Ag is not shown in this panel since it is an outlier. T = 473 K, P = 1 bar, yMeOH = 10%.
