Figure 2: Density functional theory calculations. | Nature Communications

Figure 2: Density functional theory calculations.

From: Aqueous proton transfer across single-layer graphene

Figure 2: Density functional theory calculations.The alternative text for this image may have been generated using AI.

Side and top views of oxygen- (a) and OH- (b) terminated defect models used in the DFT calculations. Snapshots (c,d) and energetics (e,f) from the nudged elastic band calculations for proton transfer through the oxygen- and OH-terminated defect sites marking (region I) release of proton from H3O+ to oxygen and OH groups, respectively; (region II) relay of proton between oxygen and OH groups, respectively; (region III) release of proton from oxygen and OH groups to H3O+, respectively. Denotations of spheres: grey=carbon; red=oxygen; white=hydrogen atoms.

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