fig5

From: Synergistic anionic and cationic co-doping in cobalt hydroxide for enhanced hydrogen production coupled with urea electrooxidation

Figure 5. DFT analysis. (A-C) Optimized structural models of (A) S-Co(OH)₂; (B) W-Co(OH)₂; and (C) S,W-Co(OH)₂; (D) Differential charge density of S,W-Co(OH)₂. Yellow and cyan regions denote electron accumulation and depletion, respectively; (E) PDOS; (F) HER free-energy diagram; (G) UOR free-energy profiles on S-Co(OH)₂, W-Co(OH)_2, and S,W-Co(OH)₂; (H) Diagrammatic representation of the urea oxidation mechanism and corresponding configurations. PDOS: Projected density of states; DFT: density functional theory; HER: hydrogen evolution reaction; UOR: urea oxidation reaction.