Fig. 1: Theoretical prediction and activity validation of targeted catalysts. | Nature Communications

Fig. 1: Theoretical prediction and activity validation of targeted catalysts.

From: Merging semi-crystallization and multispecies iodine intercalation at photo-redox interfaces for dual high-value synthesis

Fig. 1

a Schematic synthesis of CN and CN-I/I3. b, c, d, e, f, g, h, l electrostatic potential (b) two-dimensional electron density (c), surface work function (d, h, l), and electronic state density (e, f, g) of CN, CN-I, and CN-I/I3. i, j, k The H2O2 production (i), BzOH conversion rate, benzaldehyde selectivity (j), and corresponding evolution rates (k) for CN, CN-I, and CN-I/I3. The error bars represent the standard deviation of three replicate tests. m, n, o The stability evaluation of CN-I/I3 (m), the sustained recycling performance of BzOH, Inset: Corresponding yield and selectivity (n), and H2O2 production performance, (o) in different reaction solutions.

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