Fig. 4: The DFT calculations of SOD-MPO-like cascade catalytic activity on Au1Pd3 (111) and Pd (111) facets.
From: Ultrasmall metal alloy nanozymes mimicking neutrophil enzymatic cascades for tumor catalytic therapy
a D-band centers of (111) facets of Au, Pd, and their alloys. b The energetically favorable adsorption sites for HO2• radical on Au1Pd3 (111) and Pd (111) facets. The proposed reaction pathway (c) and relative energies for key intermediate and transition-state structures (d) in the SOD-MPO-like cascade catalytic cycle on Au1Pd3 (111) surface. The proposed reaction pathway (e) and relative energies for key intermediate and transition-state structures (f) in the SOD-MPO-like cascade catalytic cycle on Pd (111) surface. g Free energy fluctuations with respect to time in AIMD simulations and equilibrium structures of two HO2• radicals on Au1Pd3 (111) surface at 300 K. h Free energy fluctuations with respect to time in AIMD simulations and equilibrium structures of two HO2• radicals on Pd (111) surface at 300 K. Energy unit: eV and bond distance unit: Å.
