Fig. 1: Theoretical predictions of Ni-BTA for ORR. | Nature Communications

Fig. 1: Theoretical predictions of Ni-BTA for ORR.

From: Internal hydrogen-bond enhanced two-electron oxygen reduction reaction for π-d conjugated metal-organic framework to H2O2 synthesis

Fig. 1: Theoretical predictions of Ni-BTA for ORR.

a The proposed Ni-(NH)4 coordination structure with coordinated axial-OH and dual-Ni-BTA molecular layer (d-OH-Ni) in Ni-BTA (the brown, light blue, gray, pink and red colored balls represent C, N, Ni, H and O atoms, respectively). b The volcano plot depicting the adsorption energies of *OOH intermediate on different M-(NH)4 coordination structures of Ni-BTA and other M-BTA samples (M=Mn, Fe, Co, and Cu). c Calculated *OOH adsorption energies and relative charge states, d-band center values of the nickel metal center in Ni-BTA with different Ni-(NH)4 coordination structures. d The N-H bond length and the charge state of H atom in -NH- group of the top Ni-BTA layer before and after *OOH adsorption on the Ni-center in the bottom Ni-BTA layer. e Differential charge distribution on dual-layer Ni-(NH)4 coordination structure with/without axial-oxygen before and after the adsorption of *OOH. The isosurface value is set to be 0.001 e Å−3. Yellow and cyan isosurfaces (±0.001 e Å−3) show the electron gain and electron loss, respectively.

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