Computational Screening and Synthesis of M (M = Mo and Cu)-Doped CeO<sub>2</sub>/silicalite-1 for Medium-/Low-Temperature NH<sub>3</sub>–SCR

Chen, Weibin; Gu, Jialiang; He, Beini; Duan, Rudi; Liu, Huan; Wang, Xidong

doi:10.1021/acs.iecr.2c01146

Cited by 11 publications

(3 citation statements)

References 65 publications

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“…Of these, the cerium-based catalysts show excellent redox ability in the NH 3 –SCR reaction. At present, the application of Ce-based catalysts to low-temperature denitrification is twofold: (1) composite Ce-based oxide catalysts − and (2) loaded Ce-based oxide catalysts. − …”

Section: Application Of Porous Metal Oxide Catalysts For Catalytic Pu...mentioning

confidence: 99%

Research Progress on Preparation of Metal Oxide Catalysts with Porous Structure and Their Catalytic Purification of Diesel Engine Exhausts Gases

Zhou,

Wang,

Gao

et al. 2024

ACS Catal.

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Because of their special physicochemical properties, pore-structured metal oxide catalysts are widely used in environmental catalysis, energy chemicals, fuel cells, medicine, and other related fields. In recent years, these oxides have also been increasingly studied in the catalytic purification of diesel engine exhaust gases. In this paper, the research progresses of preparation methods of porous metal oxide catalysts and their application in the catalytic purification of diesel engine exhaust were reviewed. The advantages and disadvantages of different methods for the synthesis of porous metal oxide catalysts were elaborated, as well as the mechanism comparison of different types of porous metal oxide catalysts in catalytic purification of diesel engine exhaust pollutants. Finally, the current issues on the preparation of porous metal oxide catalysts and their development trends in application of diesel engine exhaust purification were summarized and discussed. The pore-structured metal oxide catalysts are beneficial for improving the contact efficiency between catalysts and pollutants, which can enhance the catalytic purification efficiency of catalysts. Meanwhile, the intrinsic activity is the most fundamental factor for determining their catalytic activity except for porous structure effects. In addition, this paper can help researchers to deeply understand the important effect of porous metal oxide catalysts in the treatment of diesel engine exhaust pollutants and provide theoretical guidance for the design and development of high-efficiency catalysts.

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Section: Application Of Porous Metal Oxide Catalysts For Catalytic Pu...mentioning

confidence: 99%

Research Progress on Preparation of Metal Oxide Catalysts with Porous Structure and Their Catalytic Purification of Diesel Engine Exhausts Gases

Zhou,

Wang,

Gao

et al. 2024

ACS Catal.

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“…We conducted a joint theoretical-experimental study to develop rational screening strategies for NH 3 adsorption. DFT calculations suggest that the Mo- and Cu-doped systems have potential to serve as medium- to low-temperature NH 3 -SCR systems upon adsorption of NH 3 molecules …”

Section: Design Guidelines For Efficient Low-temperature Scr Catalystsmentioning

confidence: 99%

Toward an Atomic-Level Understanding of the Catalytic Mechanism of Selective Catalytic Reduction of NO_x with NH₃

2022

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As primary air pollutants, nitrogen oxides (NO x ) result in a series of environmental issues, such as photochemical smog, acid rain, ozone depletion, and fine particle pollution, which threaten the health of all human beings. Selective catalytic reduction with NH 3 (NH 3 -SCR) is the most powerful technique for the abatement of NO x . The development of NH 3 -SCR catalysts is the key to the normal operation of NO x removal systems. The currently used V 2 O 5 -WO 3 (MoO 3 )/TiO 2 catalysts are widely applicable for medium-/high-temperature conditions but are not suitable for NH 3 -SCR operated at low temperatures. The development of high-efficiency low-temperature SCR catalysts is the central issue at present. The rational design of efficient NH 3 -SCR catalysts requires an atomic-level understanding of their mode of operation, including the identification and characterization of the active sites, reaction paths, and rate-determining steps of NH 3 -SCR. Herein, we summarize the recent advances in catalysts for low-temperature NH 3 -SCR. The active sites, intermediates, and reaction pathways of oxide catalysts and molecular sieve catalysts mainly studied by researchers will be reviewed, with a particular focus on an atomic-level understanding of the mechanism. We provide an atomic-level understanding of the current general NH 3 -SCR catalytic mechanism and further combine the atomic-level understanding of the mechanism to provide design guidelines for low-temperature SCR catalysts. We hope that our account will trigger research activities and discussions in NH 3 -SCR catalysis and bridge the material gap between idealized and real catalytic systems.

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“…Due to their redox properties and excellent oxygen vacancy (O vac ) capacities, CeO 2 -based catalysts have attracted great attention from researchers, such as CeO 2 –TiO 2 , CeO 2 –WO 3 , , CeO 2 –Nb 2 O 5 , CeO 2 –MoO 3 , CeO 2 –SnO 2 , and CeO 2 –NiO . CeO 2 -supported active transition metals (Mn, V, etc.)…”

Section: Introductionmentioning

confidence: 99%

Unraveling the Complete Mechanism of the NH₃-Selective Catalytic Reduction of NO over CeO₂

Chen,

2023

ACS Catal.

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CeO 2 -based oxides, with promising redox properties, exhibit application potential for the selective catalytic reduction (SCR) of nitrogen oxide (NOx) with NH 3 (NH 3 -SCR). Despite decades of research, the underlying mechanisms governing the SCR activity remain unclear, and the catalytic paths of fast SCR (Fast_SCR) and standard SCR (Std_SCR) on the CeO 2 surfaces are still under debate. Understanding the complete SCR reaction mechanism is crucial for the design and synthesis of efficient SCR catalysts. We perform density functional theory (DFT) simulations, synthesize CeO 2 model catalysts for in situ spectroscopy experiments (in situ drifts, in situ Raman, in situ NAP-XPS, and in situ EPR) and SCR activity evaluation experiments to reveal the complete mechanism for NH 3 -SCR over CeO 2 . We find that the Std_SCR and the fast-SCR mechanisms share the same NO reduction path but go through two different adsorbed-hydrogen (H*) removal processes. For the NO reduction reaction, NH 3 dissociation to NH 2 * and H* is catalyzed by the coupled [O* + O vac ] species. The NH 2 * then combines with NO to generate the NH 2 NO active intermediate, which further dissociates to N 2 and H 2 O. In the Fast_SCR H* removal process, NO 2 reacts with H* and *NH 3 to generate H 2 O and NH 2 NO. For the Std_SCR, the catalytic species of O* is consumed to complete the H* removal. Our experimental−theoretical joint study further provides design principles of oxide catalysts for NO removal based on the atomic-level understanding of the catalytic mechanisms.

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Computational Screening and Synthesis of M (M = Mo and Cu)-Doped CeO₂/silicalite-1 for Medium-/Low-Temperature NH₃–SCR

Cited by 11 publications

References 65 publications

Research Progress on Preparation of Metal Oxide Catalysts with Porous Structure and Their Catalytic Purification of Diesel Engine Exhausts Gases

Research Progress on Preparation of Metal Oxide Catalysts with Porous Structure and Their Catalytic Purification of Diesel Engine Exhausts Gases

Toward an Atomic-Level Understanding of the Catalytic Mechanism of Selective Catalytic Reduction of NO_x with NH₃

Unraveling the Complete Mechanism of the NH₃-Selective Catalytic Reduction of NO over CeO₂

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Computational Screening and Synthesis of M (M = Mo and Cu)-Doped CeO2/silicalite-1 for Medium-/Low-Temperature NH3–SCR

Cited by 11 publications

References 65 publications

Research Progress on Preparation of Metal Oxide Catalysts with Porous Structure and Their Catalytic Purification of Diesel Engine Exhausts Gases

Research Progress on Preparation of Metal Oxide Catalysts with Porous Structure and Their Catalytic Purification of Diesel Engine Exhausts Gases

Toward an Atomic-Level Understanding of the Catalytic Mechanism of Selective Catalytic Reduction of NOx with NH3

Unraveling the Complete Mechanism of the NH3-Selective Catalytic Reduction of NO over CeO2

Contact Info

Product

Resources

About

Computational Screening and Synthesis of M (M = Mo and Cu)-Doped CeO₂/silicalite-1 for Medium-/Low-Temperature NH₃–SCR

Toward an Atomic-Level Understanding of the Catalytic Mechanism of Selective Catalytic Reduction of NO_x with NH₃

Unraveling the Complete Mechanism of the NH₃-Selective Catalytic Reduction of NO over CeO₂