Fig. 5: Theoretical calculation of the active sites of crystalline CoOOH. | Nature Communications

Fig. 5: Theoretical calculation of the active sites of crystalline CoOOH.

From: Identifying the geometric catalytic active sites of crystalline cobalt oxyhydroxides for oxygen evolution reaction

Fig. 5: Theoretical calculation of the active sites of crystalline CoOOH.The alt text for this image may have been generated using AI.

a Schematics depicting the arrangement of surface atoms on (0001), (10\(\bar{1}\)0), and (1\(\bar{1}\)00) facets and their corresponding electron localization function (ELF) contour slices of the surface Co-O bond; b The electron density of states for the oxygen 2p orbitals of O2c/O3c atoms (shaded) and O1c atoms. (1\(\bar{1}\)00) is displayed in blue. (10\(\bar{1}\)0) is displayed in red and (0001) in black. c Crystal orbital Hamilton populations (COHP) of the surface Co-O bond (CoCUS-O1c for lateral facets and CoCUS-O3c for basal facets). (1\(\bar{1}\)00) is displayed in blue. (10\(\bar{1}\)0) is displayed in red and (0001) in black. d Schematic band diagrams of the basal and lateral facets. e Schematics of investigated facets and oxygen vacancies on them. f The free-energy landscape of the OER on different facets of CoOOH R\(\bar{3}\)m crystal (at the PBE+U+D3 level of theory). g 2D map of theoretical overpotentials η. Cubes are for perfect facets. Triangles and circles are for facets with VO1 and VO2, respectively. h–j The proposed OER proceeding on h (0001), i (10\(\bar{1}\)0), and j (1\(\bar{1}\)00) facets. Source data are provided as a Source Data file.

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