fig4
From: Atomistic engineering of Ag/Pt nanoclusters for remarkably boosted mass electrocatalytic activity
Figure 4. DFT calculation results. (A) Structure diagram of Pt8Ag4 clusters on CNTs. (Dark blue, light blue, grey, red and white atoms represent Pt, Ag, C, O and H, respectively.) (B) Free energy profiles for hydrogen adsorption at different active sites of Pt8Ag4 clusters/CNTs and Pt/CNTs. (C) ORR activities of Pt8Ag4 clusters/CNTs and Pt/CNTs predicted by the calculated oxygen adsorption energy (△EO*) based on the theoretical volcano relationship. DFT: Density functional theory; CNT: carbon nanotubes; ORR: oxygen reduction reaction.
