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

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.