Insight into the multifunctionality of TiO2-based catalyst

Computational chemistry provides powerful research tools for catalysis. It potentially allows us to study the structures of the catalytic sites and reaction mechanisms, which are difficult to observe only by experiment. This is particularly true for supported heterogeneous catalysts, of which reactivity and catalytic behavior are directly...

Highly dispersed Cd cluster supported on TiO2 as an efficient catalyst for CO2 hydrogenation to methanol

The conversion of CO2 with high activity and high selectivity to methanol remains challenging because of both the kinetics and thermodynamics difficulties associated with the chemical reactivity of CO2. Herein, we report a new catalyst of Cd/TiO2 enabling 81% methanol selectivity at 15.8% CO2 conversion with the CH4 selectivity below 0.7%. The...

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...

Polymer Modification of Surface Electronic Properties of Electrocatalysts

Finding alternative ways to tailor the electronic properties of a catalyst to actively and selectively drive reactions of interest has been a growing research topic in the field of electrochemistry. In this Letter, we investigate the tuning of the surface electronic properties of electrocatalysts via polymer modification. We show that when a...

Active Sites in a Heterogeneous Organometallic Catalyst for the Polymerization of Ethylene

Heterogeneous derivatives of catalysts discovered by Ziegler and Natta are important for the industrial production of polyolefin plastics. However, the interaction between precatalysts, alkylaluminum activators, and oxide supports to form catalytically active materials is poorly understood. This is in contrast to homogeneous or model...

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+<...

Towards operando computational modeling in heterogeneous catalysis

An increased synergy between experimental and theoretical investigations in heterogeneous catalysis has become apparent during the last decade. Experimental work has extended from ultra-high vacuum and low temperature towards operando conditions. These developments have motivated the computational community to move from standard descriptive...