Understanding the role of Cu⁺/Cu⁰ sites at Cu₂O based catalysts in ethanol production from CO₂ electroreduction -A DFT study.

ABSTRACT: Cu₂O based electrocatalysts generally exhibit better selectivity for C₂ products (ethylene or ethanol) in electrochemical carbon dioxide reduction. The surface characteristic of the mixed Cu⁺ and Cu⁰ chemical state is believed to play an essential role that is still unclear. In the present study, density functional theory (DFT) calculations have been performed to understand the role of copper chemical states in selective ethanol formation using a partially reduced Cu₂O surface model consisting of adjacent Cu⁺/Cu⁰ sites. We mapped out the free energy diagram of the reaction pathway from CO intermediate to ethanol and discussed the relation between the formation of critical reduction intermediates and the configurat

SUBMITTER: Sun L 

PROVIDER: S-EPMC9251637 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature