Molecular understanding of the critical role of alkali metal cations in initiating CO₂ electroreduction on Cu(100) surface.

ABSTRACT: Molecular understanding of the solid-liquid interface is challenging but essential to elucidate the role of the environment on the kinetics of electrochemical reactions. Alkali metal cations (M⁺), as a vital component at the interface, are found to be necessary for the initiation of carbon dioxide reduction reaction (CO₂RR) on coinage metals, and the activity and selectivity of CO₂RR could be further enhanced with the cation changing from Li⁺ to Cs⁺, while the underlying mechanisms are not well understood. Herein, using ab initio molecular dynamics simulations with explicit solvation and enhanced sampling methods, we systematically investigate the role of M⁺ in CO₂RR on Cu surface. A monotonically decreasing CO

SUBMITTER: Zhang Z 

PROVIDER: S-EPMC10799043 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature