1. Density functional theory of NO2 and N2O adsorption on the transition metal modified TiO2 surface.
- Author
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Jiang, Meiyi, Yang, Kun, Liu, Yancheng, and Yao, Li
- Subjects
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DENSITY functional theory , *TRANSITION metals , *IRON clusters , *ADSORPTION (Chemistry) , *NITROUS oxide , *TITANIUM dioxide - Abstract
Structural models of N 2 O and NO 2 adsorption on transition metal-TiO 2 surface (M=Fe, Cu or Mn). [Display omitted] • Adsorption effect of NO 2 and N 2 O on transition metal modified TiO 2 (1 0 1) surface was studied with 8 models. • Adsorption of NO 2 /N 2 O on Mn is more stable than that on Cu, and the adsorption of N 2 O on Fe is more stable. • O atom of NO 2 /N 2 O adsorbed on Mn- and Fe-TiO 2 (1 0 1) catalyst is more likely to participate in the redox reaction. The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO 2 (1 0 1) surface adsorbed by NO 2 and N 2 O were calculated by density functional theory (DFT) and DFT + U theory. Eight models were established to explore the effect of NO 2 and N 2 O adsorption, and the results show that transition metal adsorption has different effects on the redox reaction of NO 2 and N 2 O. From the stability of adsorption structure, the adsorption of NO 2 /N 2 O on Mn atom is more stable, and the adsorption of N 2 O on Fe atom is more stable than that of NO 2. The analysis of charge transfer and electronic structure show that a large number of free active electrons are formed around the Mn and Fe atoms, which are connected with the N atoms of NO 2 /N 2 O, and one N atom in N 2 O changes from losing electrons to gaining a small number of electrons. This means that the Mn and Fe atoms can stimulate more active electrons to exchange with NO 2 and N 2 O, that is, they can exchange more electrons with NO 2 /N 2 O before selective catalytic reduction (SCR) reaction, which is beneficial to the succeeding catalytic reaction. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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