Fig. 3: Electrostatic and magnetic effects.
From: A spin promotion effect in catalytic ammonia synthesis
a The N-N transition state (TS) energy stabilization (ΔΔETS = ΔETS(with promoter) – ΔETS(without promoter)) for different promoters as a function of the electrostatic promotion (ΔEpromotion = –μN-N ℇpromoter). Triangles and squares refer to the Ru and Co surface, respectively. b ΔΔETS for different promoters for spin-polarized and non-spin-polarized Co. c The difference ΔΔETS [diff] = ΔΔETS (spin polarized) – ΔΔETS (non-spin polarized) between the TS energy for spin-polarized (blue in b) and non-spin-polarized (green in b) Co plotted as a function of the promoter-induced change in spin moment of the Co atoms at the active site (Supplementary Table 9). d Schematic plot of the relation between ΔETS and the top of the d band on a spin-polarized and non-spin-polarized surface Inset shows our calculated ΔETS on different non-spin-polarized late 3d metals as a function of the top of the d band taken from Ref. 30 displaying a nonlinear dependence for the late 3d metals.
