Fig. 2: Theoretical predictions of CO₂ activation under enhanced electric field.

a Schematic illustration of the transition from nonpolarity to EF-induced dipole for free CO₂ molecules. A dipole moment (μ) forms as the external electric field (EF) shifts the electron cloud, separating charges +q and –q over distance d. b Simulation results showing the increase in the dipole moment of free CO₂ molecules as the electric field intensity increases from 0, 0.15, 0.3, 0.45, 0.6, 0.75, 0.9, 1.05 to 1.2 × 10⁸V m⁻¹. c Electrostatic potential maps of free CO₂ molecules under different electric field intensities, indicating the separation of positive and negative charge centers. d COMSOL Multiphysics simulations of the electric field distribution around different Au surface geometries: (left) sharp triangle, (middle) obtuse surface, and (right) round surface, showing the highest field concentration at the sharp triangle tip. e Projected density of states (PDOS) for Au(211) and Au(111) facets with and without EEF. f Gibbs free energy diagrams for CO₂R on Au(111) and Au(211) facets with and without EEF. The EEF lowers the energy barriers for CO₂ reduction, indicating enhanced adsorption and activation on Au surfaces.