Fig. 3: CO2 adsorption.
From: Atomistic insights into highly active reconstructed edges of monolayer 2H-WSe2 photocatalyst
a, b Absolute value of the binding energy (\(\left|{E}_{b}^{{{CO}}_{2}}\right|\)) and calculation-based relaxed configurations of CO2 at the regular edge (blue boxes) and edge defects (green boxes), respectively. \(\left|{E}_{b}^{{{CO}}_{2}}\right|\) and relaxed configurations of CO2 on the basal plane (red boxes) are added as the reference. Larger \(\left|{E}_{b}^{{{CO}}_{2}}\right|\) means stronger CO2 adsorption. Blue- and dark orange- and black- and red-filled circles stand for W, Se, C, and O atoms, respectively. The subscripts Se/W of ZZ/An show the terminated atoms. The dashed line is added as a guide to the eye.
