Fig. 5: Theoretical analysis. | Nature Communications

Fig. 5: Theoretical analysis.

From: Sb2S3-templated synthesis of sulfur-doped Sb-N-C with hierarchical architecture and high metal loading for H2O2 electrosynthesis

Fig. 5: Theoretical analysis.The alternative text for this image may have been generated using AI.

a The side and top views of optimized structural models of pyridinic-SbN4-S, porphyrinic-SbN4-S, pyridinic-SbN4, and porphyrinic-SbN4. The gray, blue, yellow, and purple spheres represent C, N, S, and Sb atoms, respectively. b The calculated charge density difference for the corresponding structural models in (a). The red and cyan isosurfaces (0.003 Bohr-3) represent the electron gain and loss, respectively. c Limiting potentials (UL) as a function of ΔG*OOH for the four models. d The 2e− and 4e− ORR reaction pathways on the porphyrinic-SbN4-S configuration. The green, grey, blue, red, yellow, and purple spheres represent H, C, N, O, S, and Sb atoms, respectively.

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