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

Publication date: Available online 6 December 2019Source: Journal of Environmental SciencesAuthor(s): Ziwei Zhao, Erwei Li, Yu Qin, Xiaolong Liu, Yang Zou, Heng Wu, Tingyu ZhuAbstractBased on density functional theory (DFT) and basic structure models, the chemical reactions on the surface of vanadium-titanium based selective catalytic reduction (SCR) denitrification catalysts were summarized. Reasonable structural models (non-periodic and periodic structural models) are the basis of density functional calculations. A periodic structure model is more appropriate to represent the catalyst surface, and its theoretical calculation results were more comparable with the experimental results than a non-periodic model. It is generally believed that the SCR mechanism where NH3 and NO react to produce N2 and H2O follows an Eley-Rideal type mechanism. NH2NO was found to be an important intermediate in the SCR reaction, with multiple production routes. Simultaneously, the effects of H2O, SO2 and metal on SCR catalysts were also summarized.Graphical abstract
Source: Journal of Environmental Sciences - Category: Environmental Health Source Type: research