Density functional theory (DFT) studies of vanadium-titanium based selective catalytic reduction (SCR) catalysts

Promotional mechanism of enhanced denitration activity with Cu modification in a Ce/TiO2–ZrO2 catalyst for a low temperature NH3-SCR system

“…In addition to the experimental methods, the quantum chemical theoretical calculation methods of molecular simulation, especially the density functional theory (DFT), has been widely used to study the reaction mechanism in the field of catalyst denitration. 18 On the one hand, the theoretical calculations can solve several problems difficultly dealt with the experimental study, such as active intermediates and molecular reaction details. On the other hand, the mutual verification with the experimental results improves the credibility of the experiment.…”

Characterization Method for Gas Flow Reactor Experiments—NH3 Adsorption on Vanadium-Based SCR Catalysts

“…Specifically, Figure shows the decrease in the adsorption capacity with increasing temperature and the increase with increasing NH 3 concentrations. The small increase in the adsorption isotherms in the studied range of concentration reflects the complexity of the active surface of the vanadium-based SCR catalyst where multiple, and equally distributed, adsorption sites with different natures are present. − This has been observed in different studies at the molecular scale. , …”

“…This behavior has also been observed in other studies, where it is explained by water dissociation and creation of new adsorption sites (Brønsted) at low concentration and water competing for adsorption sites at high concentrations. 24,26,27 To further explore the influence of water, in Figure 9, we show the average adsorption capacity for NH 3 concentrations between 125 and 400 ppm at different temperatures and water concentrations. For the reduced catalyst, two regions can be observed: a low-temperature region (from 100 to 200 °C) where there is a considerable reduction in the NH 3 adsorption capacity when water is added and a high-temperature region (from 250 to 400 °C) where water has a negligible effect.…”

DCLK1 and its interaction partners: An effective therapeutic target for colorectal cancer (Review)

“…Proteins with a similar homology and co-expression pattern to DCLK1 can be used to determine the exact molecular mechanism of the protein. With the development of techniques, such as next-generation 3D pharmacophore modeling, the profiles of DCLK1 and its interaction partners can be extensively investigated ( 110 – 114 ). Understanding the underlying molecular mechanisms of DCLK1 is important in identifying small molecules that can effectively bind and inhibit DCLK1.…”