Structure-activity relationship of Cu-based catalysts for the highly efficient CO₂ electrochemical reduction reaction.

ABSTRACT: Electrocatalytic carbon dioxide reduction (CO₂RR) is a relatively feasible method to reduce the atmospheric concentration of CO₂. Although a series of metal-based catalysts have gained interest for CO₂RR, understanding the structure-activity relationship for Cu-based catalysts remains a great challenge. Herein, three Cu-based catalysts with different sizes and compositions (Cu@CNTs, Cu₄@CNTs, and CuNi₃@CNTs) were designed to explore this relationship by density functional theory (DFT). The calculation results show a higher degree of CO₂ molecule activation on CuNi₃@CNTs compared to that on Cu@CNTs and Cu₄@CNTs. The methane (CH₄) molecule is produced on both Cu@CNTs and CuNi₃@CNTs,

SUBMITTER: An R 

PROVIDER: S-EPMC9947715 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature