Fig. 5: HER DFT calculations.
From: Dopant triggered atomic configuration activates water splitting to hydrogen
a Calculated free energies and cobalt charge state changes of different R values, the ratio of number of Co-N bonds (R(Co-N)) to number of Co-Se bonds (R(Co-Se)). b, c Crystal structures (b, the balls in purple, green, dark green and gray represent Co, Se, N and H, respectively) and differential charge densities (c, the balls in purple, orange, dark blue and pink represent Co, Se, N and H, respectively) of studied model with R values of 0.1, 0.2, 0.35, 0.5 and 0.6 (from left to right).
