Fig. 4: Electronic structure and energy changes.

a Free energy diagrams of nitrates evolution and difference charge density of che and bri nitrates. b Crystal orbital Hamilton populations (COHP) of Pd-O (Nitrates) bonds of Pd/0.75Ce (111) and Pd/0.25Ce (111) in bri and che nitrates. c Adsorption energies of O2 and NO on Pd sites. d Schematic overview of NOx storage and release processes on the Pd/0.75Ce and Pd/0.25Ce catalysts.