Condition-dependent Pd speciation and NO adsorption in Pd/zeolites
Metal ions exchanged on zeolites represent a unique bridge between heterogeneous solid
materials and homogeneous inorganic chemistry. The complexing of exchanged metal ions …
materials and homogeneous inorganic chemistry. The complexing of exchanged metal ions …
Experimental and Theoretical Characterization of Rh Single Atoms Supported on γ-Al2O3 with Varying Hydroxyl Contents during NO Reduction by CO
Oxide-supported Rh catalysts are important components of commercial three-way catalysts
for pollution abatement. Despite their universal application, many mysteries remain about …
for pollution abatement. Despite their universal application, many mysteries remain about …
Density functional theory researches for atomic structure, properties prediction, and rational design of selective catalytic reduction catalysts: Current progresses and …
B Guan, H Jiang, Y Wei, Z Liu, X Wu, H Lin, Z Huang - Molecular Catalysis, 2021 - Elsevier
In recent years, molecular simulation methods, especially density functional theory (DFT),
have attracted much attention and been widely used to study the SCR reaction theoretically …
have attracted much attention and been widely used to study the SCR reaction theoretically …
Mechanistic stages of the SCR reaction–Insights into the trade-off between NO reduction and NH3 oxidation over CuSSZ-13 catalysts via isotopic 15NH3 and 18O2 …
Isotopic labeling investigations into SCR reaction were performed over CuSSZ-13 zeolites,
obtained by one-pot synthesis or impregnation, and characterized by XRD, HR-SEM …
obtained by one-pot synthesis or impregnation, and characterized by XRD, HR-SEM …
On the accuracy of density functional theory in zeolite catalysis
Zeolites are porous materials that are typically studied using periodic density functional
theory (DFT). In this work we benchmark commonly used density functionals using cluster …
theory (DFT). In this work we benchmark commonly used density functionals using cluster …
Mechanism of NH3–Selective Catalytic Reduction (SCR) of NO/NO2 (Fast SCR) over Cu-CHA Zeolites Studied by In Situ/Operando Infrared Spectroscopy and …
In situ/operando infrared (IR) spectroscopy, kinetics, and density functional theory (DFT)
calculations were combined to propose a comprehensive mechanistic model of the selective …
calculations were combined to propose a comprehensive mechanistic model of the selective …
Mechanistic insight into the passive NOx adsorption in the highly dispersed Pd/HBEA zeolite
Passive NO x adsorption using zeolite supported Pd catalysts has been considered one of
most effective methods for low-temperature NO storage in the diesel engine emission …
most effective methods for low-temperature NO storage in the diesel engine emission …
Zeolite adsorption free energies from ab initio potentials of mean force
The ability of metal-exchanged zeolites to chemisorb small gas molecules is key to their
performance as heterogeneous catalysts and gas-separating agents. Here, we propose and …
performance as heterogeneous catalysts and gas-separating agents. Here, we propose and …
[HTML][HTML] Mechanism for SO2 poisoning of Cu-CHA during low temperature NH3-SCR
Abstract Density Functional Theory (DFT) calculations are used to investigate low
temperature SO 2 deactivation of Cu-CHA during ammonia assisted selective catalytic …
temperature SO 2 deactivation of Cu-CHA during ammonia assisted selective catalytic …
Hydrogen-Bond-Assisted Adsorption of Nitric Oxide on Various Metal-Loaded ZSM-5 Zeolites
Understanding the characteristics of nitric oxide (NO) adsorption on metal-loaded zeolites is
a prerequisite for develo** efficient catalysts for NO abatement reactions. In this study, we …
a prerequisite for develo** efficient catalysts for NO abatement reactions. In this study, we …