Mechanistic investigation of benzene esterification by K2CO3/TiO2: the catalytic role of the multifunctional interface

Abstract

Potassium carbonate dispersed over a defective TiO₂ support (K₂CO₃/TiO₂) is an efficient catalyst for benzene esterification with CO₂ and CH₃OH. Density functional theory calculations reveal that this unique catalytic reactivity originates from the cooperation of the Ti³⁺/K⁺ surface sites. The K₂CO₃ promotor steers the stabilization of surface intermediates thus preventing catalyst deactivation.