Theoretical investigation of decomposition and hydrolysis of sulfonamides on CeO2(111)

Document Type

Article

Publication Date

3-1-2026

Abstract

Sulfonamides are a group of synthetic compounds widely used in human and veterinarian medicine (a.k.a. sulfa drugs) and can accumulate in the environment. We show theoretically that ceria can catalyze the hydrolysis of sulfonamides via S − N bond scission over a pair of Ce-O lattice sites, where Olatt attacks the S center and displaces the N center in a nucleophilic substitution, yielding a primary amine and a sulfonic acid as products. Our calculations shed light on how different substituents on the S and N centers affect S − N bond scission by comparing non-aromatic vs. aromatic groups, homo- vs. heterocyclic aromaticity, and further functionalization of the aromatic groups. Stabilizing the S and N centers is found to have the opposite effects on the facility of S -− N bond scission. The desorption of sulfonic acid is strongly endothermic in the gas phase but is calculated to be facilitated by solvation effects when sulfonic acid undergoes acid-base titration with the amine product to form an oxyanion and a pyridinium cation, or when it self-ionizes to a zwitterion.

Publication Source (Journal or Book title)

Journal of Catalysis

This document is currently not available here.

Share

COinS