Fig. 1
From: Solid-to-liquid phase transitions of sub-nanometer clusters enhance chemical transformation
Reaction free energies of O2 dissociation on Au13. a Upper: snapshots of the structures calculated using AIMD at 373 K. Down: structures calculated by static geometry optimization. R, TS and P denote the reactant, transition state and product state, respectively. The balls in yellow and red represent Au and O atoms, respectively. b The free energy profiles of O2 dissociation on Au13 under different temperature calculated using AIMD. c Temperature dependence of reaction free energies (ΔrG, red) and free energy barriers (ΔG‡, blue). Free energies are referenced to those of the reactant states. The filled and hollow circles represent the calculated energies using AIMD and static geometry optimization method, respectively, and the solid and dash curves are the corresponding fits. d Temperature dependence of the reaction entropy changes (ΔrS) and activation entropies (ΔS‡) calculated by AIMD. The insert value indicates the temperature of maximum entropy change.
