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• W3144778268 endingPage "125798" @default.
• W3144778268 startingPage "125798" @default.
• W3144778268 abstract "Activated carbon supported iron-based catalysts (Fe x O y /AC) show good deNO x efficiency at low temperature. The doping of chromium (Cr) greatly improves the catalyst activity. However, the detailed effect of doping Cr over Fe x O y /AC surface at molecular level is still a grey area. In this study, the roles of Cr dopant on gas adsorption and NO oxidation were deeply investigated by a DFT-D3 method. Results show that the synergy of Cr–Fe bimetal improves the binding capacity of Fe 2 O 3 /AC and Fe 3 O 4 /AC surfaces after doping Cr. NH 3 can be adsorbed on Cr and Fe sites to form coordinated NH 3 . Doping Cr greatly improves the NH 3 adsorption property on the Fe 3 O 4 /AC surface. NO molecule can combine with Cr, Fe, and O sites to form nitrosyl and nitrite. The doping of Cr increases the adsorption performance of NO on the Fe 2 O 3 /AC and Fe 3 O 4 /AC surfaces, especially for Fe 3 O 4 /AC surface. Furthermore, NO can be oxidized to NO 2 by adsorption oxygen or active O sites of Fe x O y clusters. The doping of Cr restrains the formation of insoluble chelating bidentate nitrates and greatly reduces the reaction energy barrier of NO oxidation on the Fe x O y /AC surface, which can promote the deNO x reaction. • Doping Cr enhances the binding property of Fe 2 O 3 /AC and Fe 3 O 4 /AC system. • Doping Cr greatly improves NH 3 and NO adsorption property on the Fe 3 O 4 /AC surface. • NO can be oxidized to NO 2 based on adsorbed oxygen. • Doping Cr greatly reduces the energy barrier of NO oxidation. • Doping Cr restrains the formation of insoluble chelating bidentate nitrate." @default.
• W3144778268 created "2021-04-13" @default.
• W3144778268 creator A5056327769 @default.
• W3144778268 creator A5065001774 @default.
• W3144778268 creator A5065681651 @default.
• W3144778268 creator A5066137345 @default.
• W3144778268 creator A5075244154 @default.
• W3144778268 date "2021-08-01" @default.
• W3144778268 modified "2023-10-13" @default.
• W3144778268 title "Effect of doping Cr on NH3 adsorption and NO oxidation over the FexOy/AC surface: A DFT-D study" @default.
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• W3144778268 doi "https://doi.org/10.1016/j.jhazmat.2021.125798" @default.
• W3144778268 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33862481" @default.
• W3144778268 hasPublicationYear "2021" @default.
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