Fig. 3: Effect of the electron deficiency of W2C nanocrystals on the conversion of ethylbenzene. | Nature Communications

Fig. 3: Effect of the electron deficiency of W2C nanocrystals on the conversion of ethylbenzene.

From: Electrochemical activation of C–H by electron-deficient W2C nanocrystals for simultaneous alkoxylation and hydrogen evolution

Fig. 3

a, c Electron density difference stereograms of benzylic C–H bonds of ethylbenzene on the surface of W2C model (a) and electron-deficient W2C model (W2C-0.07e−) (b). The slice is perpendicular to the plane of benzylic C–H bonds, and electron-rich (red) and electron-deficient (blue) areas are presented. color code: C, gray; N, blue; H, white; W, purple. c, d Calculated absorption configurations of each step of the ethylbenzene activation process on W2C (c) and W2C-0.07e− (d). e Gibbs free energy diagrams of each step of the ethylbenzene activation process on W2C (black and top) and W2C-0.07e− (red and bottom). f Ethylbenzene-TPD results of the W2C/NxC and NC samples. g Adsorption capacities of ethylbenzene molecules on the surface of the W2C/NxC electrodes with fixed catalyst loadings (0.66 mg/cm2) at 2.0 V versus SCE for 10 min. h Conversions of ethylbenzene on W2C/NxC electrodes at 2.0 V versus SCE for 3 h. i Faradaic efficiencies for ethylbenzene conversion on W2C/NxC electrodes at 2.0 V versus SCE for 3 h.

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