Fig. 4
Density functional theory calculations. Density functional theory (DFT) of Perdew, Burke, and Ernzerhof with the dispersion correction method of Grimme (PBE-D) calculated energy profiles for the electrocatalytic N2 fixation reaction on the B4C (110) surface starting from the end-on adsorption structure (see optimized structures in Supplementary Fig. 20; energy profiles from the side-on adsorption structure in Supplementary Fig. 22). Color code: blue, N; rose, B; gray, C; white, H; the asterisk * denotes an adsorption site
