Fig. 5: Adsorption energy of key species and proposed mechanism.
From: Layered Pd oxide on PdSn nanowires for boosting direct H2O2 synthesis
a DFT optimized structures of PdO(101), Pd4Sn, and PdO@Pd4Sn with b adsorption energies of H2, O2, H2 + O2, and H2O2, c free energy profiles for H2 activation, and d free energy profiles for O2 reduction by the surface hydrides on these three models. TS transition state. Color code: Pd, blue; O, red; H, white; Sn, yellow.
