Fig. 4: Computational calculations of the catalytic mechanism of BSCO NSs. | Nature Communications

Fig. 4: Computational calculations of the catalytic mechanism of BSCO NSs.

From: Two-dimensional superlattice nanocatalysts unlock multimodal energy transformation-driven catalytic therapy

Fig. 4

a Schematic illustration of differential charge data to explain the catalytic mechanism. b Differential charge distributions of BCSO NSs under no external conditions, thermal cycling, and pressurized conditions, respectively. c Local electronic density of BCSO NSs under the above conditions. d Planar-averaged electrostatic potential for each condition. e DOS profiles under no external conditions, thermal cycling, and pressurized conditions. f COMSOL simulation for PTE potential distribution in BCSO NSs under 15 °C of temperature difference. g COMSOL simulation for sono-piezoelectric potential distribution in BCSO NSs under a pressure of 1 MPa. Simulated surface configurations of initial, transition, and final states for (h) oxygen adsorption and (i) POD-like enzyme catalytic processes. The reaction energy diagrams simulate ( j) oxygen adsorption and (k) POD-like enzyme catalytic processes. Source data are provided as a Source Data file.

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