Fig. 4: Reactive MD simulation of H/Pt(111) with the mapped SGP force field. | Nature Communications

Fig. 4: Reactive MD simulation of H/Pt(111) with the mapped SGP force field.

From: Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt

Fig. 4: Reactive MD simulation of H/Pt(111) with the mapped SGP force field.

a Snapshot from a 500 ps simulation at 900 K. The system is a six-layer slab model of a 12 × 12 unit cell of Pt(111) with H2 reactive events occurring at both sides of the slab. b Cumulative number of dissociation and recombination events observed at 450 K (dark blue), 600 K (light blue), 750 K (orange), and 900 K (red). The reaction rate is estimated from the slope of each curve after an initial equilibration period of 200ps. c Arrhenius plot of the reaction rate versus inverse temperature. An apparent activation energy of 0.25(2) eV is obtained, in good agreement with the experimental values of 0.21–0.24 eV55,56.

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