Fig. 5: Theoretical calculations. | Nature Communications

Fig. 5: Theoretical calculations.

From: In-situ spectroscopic insights into the dual-site synergistic electrocatalytic mechanism of propylene epoxidation over single-Ag-atom catalyst

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

a Density of states plots of Ag1-FeOOH and FeOOH. Charge density differences of propylene adsorption on (b) FeOOH and c Ag1-FeOOH. d Scheme of the reaction pathways of propylene epoxidation on Ag1-FeOOH. (Fe: yellow, Ag: light blue, O: red, C: brown, H: white). e Free energy diagram of propylene epoxidation on Ag1-FeOOH. O*-path (red) and OH*-path (yellow). f Free energy diagram of OER on Ag1-FeOOH (red), FeOOH (yellow), and Ag2O (black).

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