Asvin Sajeev

Evaluating the Adsorption Energies of SO2 Impurities via Density Functional Theory Calculations Density functional theory (DFT) calculations were performed to evaluate the Gibbs free energy of adsorption (Δ Gad ) for SO 2 impurities and the critical intermediate *SOOH on both N-doped carbon and silver electrode surfaces (computational methods included in the Supporting Information ).

Introduction Click to copy section linkSection link copied! Coupling clean and renewable energy sources with the electrochemical CO2 reduction reaction (CO2RR) is a promising approach to convert waste CO2 to value-added chemicals and fuels and to store intermittent energy in chemical bonds. (1,2) Depending on the electrocatalyst and reaction conditions, CO2 can be selectively reduced to various products, including CO, formate, CH4, C2H4 and oxygenated hydrocarbons.

1. Introduction Click to copy section linkSection link copied! The increasing concentration of CO2 in the atmosphere, largely driven by industrial emissions, is a major driver of climate change, necessitating urgent and innovative strategies for its reduction.