fig5

From: Multiscale insights into the interaction and reaction of water at solid surfaces from theoretical simulations

Figure 5. (A) Schematic illustration of the enhanced local electric field at the interface induced by Me-COF modification. Ref.^[89] Copyright © 2025 American Chemical Society; (B) Schematic of two pathways for photon-energy conversion. Ref.^[92] Copyright © 2024 American Chemical Society; (C) Potential energy surface for water oxidation on the α-Fe₂O₃ surface. The fourth-order reaction pathway was obtained from DFT calculations. “TS” denotes the transition state for O-O bond formation. All electrochemical steps incorporate a photovoltage of 0.80 V. Ref.^[41] Copyright © 2025 American Chemical Society. CB: Conduction band; CBM: conduction band minimum; SA: single atom; VBM: valence band maximum; VB: valence band; TS: transition state; COF: covalent organic framework.