Guanna Li
5 records found
1
Authored
Non-oxidative coupling of methane is a promising route to obtain ethylene directly from natural gas. We synthesized siliceous [Fe]zeolites with MFI and CHA topologies and found that they display high selectivity (>90 % for MFI and >99 % for CHA) to ethylene and ethane am ...
The choice of a solvent and the reaction conditions often defines the overall behavior of a homogeneous catalytic system by affecting the preferred reaction mechanism and thus the activity and selectivity of the catalytic process. Here, we explore the role of solvation in the ...
Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites
Flexibility and Dynamics of the Copper-Oxo Trimers in Mordenite
Extraframework cations define the chemical versatility of zeolite catalysts. Addressing their structural complexity and dynamic behavior represents one of the main fundamental challenges in the field. Herein, we present a computational approach for the identification and analy ...
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 catal ...
Catalytic hydrogenation of CO2 to formates by a lutidine-derived Ru-CNC pincer complex
Theoretical insight into the unrealized potential
Metal-ligand cooperative properties of a bis-N-heterocyclic carbene ruthenium CNC pincer catalyst and its activity in CO2 hydrogenation to formates were studied by DFT calculations complemented by NMR spectroscopy and kinetic measurements. The dearomatized Ru-CNC∗ p ...