Fig. 1: Geometries and electronic structures of the ferroelectric catalysts. | Nature Communications

Fig. 1: Geometries and electronic structures of the ferroelectric catalysts.

From: Controllable CO2 electrocatalytic reduction via ferroelectric switching on single atom anchored In2Se3 monolayer

Fig. 1

Top and side views of the optimized α-In2Se3 monolayer with a downward (P ↓ ) and b upward (P ↑ ) polarization. Red circles denote selected adsorption sites: I, top of the In atom; C, center of the six-membered ring; B, top of the In-Se bond; S, top of the Se atom. The black rhombus represent the unitcell of In2Se3. c The d band center of TM@In2Se3 (TM = Ni, Pd, Rh, Zr, Nb and Re). Top and side views of the optimized configuration of d Pd@P ↓ -2×2 In2Se3 and e Pd@P ↑ -2×2 In2Se3, the supercell is indicated by the red rhombus. f The partial density of states of Pd@P ↓ -In2Se3 and Pd@P ↑ -In2Se3. The insets show the 3D differential charge density plots obtained with the model shown in Fig. 1d and e. The isosurfaces are 0.005 e/Å3. Charge accumulation and depletion are marked by the yellow and blue regions, respectively.

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