Two-Dimensional (2D) TM-Tetrahydroxyquinone Metal-Organic Framework for Selective CO₂ Electrocatalysis: A DFT Investigation.

ABSTRACT: The resource utilization of CO2 is one of the essential avenues to realize the goal of "double carbon". The metal-organic framework (MOF) has shown promising applications in CO2 catalytic reduction reactions due to its sufficient pore structure, abundant active sites and functionalizability. In this paper, we investigated the electrocatalytic carbon dioxide reduction reactions of single-atom catalysts created by MOF two-dimensional coordination network materials constructed from transition metal-tetrahydroxybenzoquinone using density function theory calculations. The results indicate that for 10 transition metals, TM-THQ single levels ranging from Sc to Zn, the metal atom binding energy to the THQ is large enough to allow the metal atoms to be stably dispersed in the THQ monolayer. The Ni-

SUBMITTER: Zeng X 

PROVIDER: S-EPMC9696692 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature