Fig. 1: DFT calculations. | Nature Communications

Fig. 1: DFT calculations.

From: Activating inert non-defect sites in Bi catalysts using tensile strain engineering for highly active CO2 electroreduction

Fig. 1: DFT calculations.

Theoretical simulations a Schematic illustration of the increasing buildup effect as a single vacancy (SV) assembles. The lines and spheres represent planar Bi and Bi near SVs. The arrows denote the uniaxial strain. The inset highlights possible sites under uniaxial strain, and the number is labeled as possible sites along the uniaxial strain direction. b Free energy profile of CO2RR towards HCOOH on various Bi sites. c Color contour plot of CO2RR activity (Overpotential) as a function of SV number and relative site distance to SVs. d Correlation between ΔG*OCHO and the p-band center of SV Bi sites. e ΔG*OCHO versus uniaxial strain of Bi sites close to SVs. Source data for Fig. 1b–e are provided as a Source Data file.

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