Fig. 5: DFT calculations results for the NO3RR.
From: Ferromagnetic Fe-TiO2 spin catalysts for enhanced ammonia electrosynthesis
a Free energy diagram for nitrite electroreduction over Fe-TiO2. The corresponding atomic coordinates are contained in Supplementary Data 1. The spin density of NO adsorbed-on b Fe-TiO2 without spin alignment or c Fe-TiO2 with spin alignment. The sky blue, red, and grayish white represent Ti, O and N atoms, respectively. d Schematic of spin-exchange mechanism for NO and Fe-TiO2. Source data are provided as a Source Data file.
