Fig. 5: COMSOL simulations on Bi3NbTiO9 sheets under the process of corona poling and density functional theory (DFT) calculations. | Nature Communications

Fig. 5: COMSOL simulations on Bi3NbTiO9 sheets under the process of corona poling and density functional theory (DFT) calculations.

From: Synergy of ferroelectric polarization and oxygen vacancy to promote CO2 photoreduction

Fig. 5: COMSOL simulations on Bi3NbTiO9 sheets under the process of corona poling and density functional theory (DFT) calculations.

COMSOL simulation of polarization-induced electric field on Bi3NbTiO9 sheets: (a) un-poled, (b) intermediate poled, (c) fully poled. The red arrow represents the polarization direction of a single domain. Formation energy (ΔEf,vac) of OV in the direction (d) perpendicular and (e) parallel to the ferroelectric polarization in the Nb/Ti-centered octahedral of Bi3NbTiO9with dipole moment correction. Charge difference of CO2 adsorbed and adsorption energy (ΔEads) on (f) Bi3NbTiO9 and (g) Bi3NbTiO9 with OVs (charge accumulation is in blue and depletion in yellow) with dipole moment correction.

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