Fig. 3: The DFT model structures illustrated.
From: Local CO2 reservoir layer promotes rapid and selective electrochemical CO2 reduction
a Bismuth (0001) surface, b Zr6-oxo UiO-66 node, c nitrile modified Zr6-oxo node (UiO-66-CN), d BA-CN linker, e Bi-UiO-66-CN, when BA-CN is parallel to Bi (0001) plane (parallel mode), f Bi-UiO-66-CN⊥, when BA-CN is perpendicular to Bi (0001) plane. Complementary alternative models are presented in SI (Table S7).
