CO2 hydrogenation to methanol over Cd4/TiO2 catalyst: Insight into multifunctional interface

Supported metal catalysts have shown to be efficient for CO ₂ conversion due to their multifunctionality and high stability. Herein, we have combined density functional theory calculations with microkinetic modeling to investigate the catalytic reaction mechanisms of CO ₂ hydrogenation to CH ₃OH over a...

Gold and silver catalyzed reductive amination of aromatic carboxylic acids to benzylic amines

The reductive amination of benzoic acid and its derivatives would be an effective addition to current synthesis methods for benzylamine. However, with current technology it is very difficult to keep the aromaticity intact when starting from benzoic acid, and salt wastes are often generated in the process. Here, we report a heterogeneous...

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

Potassium carbonate dispersed over a defective TiO₂support (K₂CO₃/TiO₂) is an efficient catalyst for benzene esterification with CO₂and CH₃OH. Density functional theory calculations reveal that this unique catalytic reactivity originates from the cooperation of the Ti<sup>3+<...