Density functional theory researches for atomic structure, properties prediction, and rational design of selective catalytic reduction catalysts: Current progresses and future perspectives

A review on the characterization of metal active sites over Cu-based and Fe-based zeolites for NH3-SCR

“…(3) Calculating the activation energy of the elementary reaction to reveal the rate-determining step for NH 3 -SCR 146,147 (3) Calculation results of some special systems were heavily dependent on the selection of calculation methods 56 (4) Determining the reaction pathway by calculating the intermediates species and transition state energy of NH 3 -SCR reactions, etc. 28,32,56 with advanced experimental methods, DFT calculation has become one of the most important tool to investigate the reaction mechanism of NH 3 -SCR.…”

“…Recently, Guan et al 56 reviewed the application of DFT in NH 3 -SCR research from the aspects of surface adsorption, metal active sites characteristics, reaction mechanism, hydrothermal aging mechanism and poisoning mechanism in catalysts. DFT calculations can obtain a lot of information of catalysts in NH 3 -SCR, which can not only verify the experimental characterization results to make them more reliable, but also reveal the underlying causes of experimental results from microscopic atomic level.…”

“…(1) Verify the spectral results of gas molecules adsorption (CO, NO, etc.) 124,127 (1) Calculation results may deviate from the actual structures due to the saturation of the boundary of the cluster model with hydrogen atoms 56 (2) Determining the location and distribution of active sites on the catalysts 146,147 (2) Zeolite with complex spatial structures would result in huge calculations and the loss of accuracy of calculation results sometimes 56…”

“…49,51 The deactivation mechanism of catalysts in NH 3 -SCR and corresponding strategies to enhance the poison-resistance of catalysts were also been summarized by researchers. 19,[52][53][54][55] The application of Density functional theory (DFT) in NH 3 -SCR were reviewed by Guan et al 56 to give clues on the mechanism studies. The inuences of spatial conned structure on the catalytic performances of porous metal oxides, metal-based zeolite and metal organic framework catalysts were reviewed by Li et al 57 to give new insights for the designing of future NH 3 -SCR catalysts.…”

Sulfur and Water Resistance of Carbon-Based Catalysts for Low-Temperature Selective Catalytic Reduction of NOx: A Review

“…As one of the most commonly used methods in computational chemistry, density functional theory (DFT) takes electron density instead of wave function as the research object. For DFT calculations [99][100][101][102], it can establish that quantity a SCR catalytic reaction is a fast process which cannot be understood by experimental characterization. The struc ture-activity relationships are revealed by simulating the adsorption process of active molecules and toxic molecules on the catalyst surface.…”