Efficient and Selective Electrochemical CO to Formic Acid Conversion: A First-Principles Study of Single-Atom and Dual-Atom Catalysts on Tin Disulfide Monolayers.

Electrochemical CO reduction reaction (CORR) is a sustainable approach to recycle CO and address climate issues but needs selective catalysts that operate at low electrode potentials. Single-atom catalysts (SACs) and dual-atom catalysts (DACs) have become increasingly popular due to their versatility, unique properties, and outstanding performances in electrocatalytic reactions. In this study, we used Density Functional Theory along with the computational hydrogen electrode methodology to study the stability and activity of SACs and DACs by adsorbing metal atoms onto SnS monolayers.