The microscopic oxidation mechanism of NH3 on CuO(111): A first-principles study

Zheng, Chaohe; Zhao, Haibo

doi:10.1016/j.fuproc.2020.106712

Cited by 21 publications

(11 citation statements)

References 66 publications

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“…This might be due to the activation of NH 3 species adsorbed on Lewis and Bro̷nsted acid sites below 200 °C, which dissociates H and thus generated −NH 2 intermediate species (eq ). ,,, However, with a further increase in temperature, the desorption of NH 3 from the acid sites in turn gradually decreased in the amount of −NH 2 species. NH 3 → NH 2 + normalH NH 2 → NH + normalH …”

Section: Resultsmentioning

confidence: 99%

Highly Efficient RuO_x/NbO_x-ZrO_x Catalysts for Ammonia Removal via Tuning Acidic Active Species

Li,

He,

Zhu

et al. 2023

ACS Sustainable Chem. Eng.

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Section: Resultsmentioning

confidence: 99%

Highly Efficient RuO_x/NbO_x-ZrO_x Catalysts for Ammonia Removal via Tuning Acidic Active Species

Li,

He,

Zhu

et al. 2023

ACS Sustainable Chem. Eng.

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Section: Application Of Dft Calculation In Environmental Catalysis Fo...mentioning

confidence: 99%

“…Selective catalytic oxidation of ammonia means that ammonia is oxidized under the effect of catalysts to nontoxic and nonhazardous nitrogen gas, which is extremely essential for ammonia removal and environmental protection. 126 The traditional catalytic materials are Pt-group metal catalysts. Thermocatalytic ammonia oxidation technology, compared to electrocatalytic and photocatalytic technologies, is now sufficient to support large-scale industrial applications.…”

Section: Study On the Formation Of Surface Reactivementioning

confidence: 99%

Recent Progress on Density Functional Theory Calculations for Catalytic Control of Air Pollution

Ma,

Xiong,

Zhang

et al. 2023

ACS EST Eng.

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With the urgent demand for environmental protection and sustainable development, the field of environmental catalysis has received increasing attention. The further development of environmental catalysis is limited by the understanding of reaction processes at the atomic and molecular levels. It has become a research tendency to apply theoretical calculations to assist research in the field of air pollution control. Density functional theory (DFT) calculations have been utilized to research the surface structural characteristics of catalysts, explore the mechanisms of catalytic reactions, and design suitable catalysts for environmental catalysis applications. This Review provides an overview of the basic approach of DFT calculations. Specific applications of DFT in environmental catalysis, focusing on oxide catalysts, are extensively explored, including CO oxidation, volatile organic compound (VOC) oxidation, NO x reduction, soot oxidation, and other reactions. Finally, we point out the challenges associated with DFT and potential future prospects in the battle to control air pollution. This Review paves the way for the further design of efficient and stable catalytic materials.

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“…[34,42] The p (3 Â 3) rectangular surface with a vacuum layer of 15 Å is modeled to prevent the periodic interactions. [43,44] The convergence criterion for the total energy is chosen as 1.0 Â 10 À5 eV atom À1 , and the maximum interatomic force and displacement are 0.03 eV Å À1 and 0.001 Å. In addition, the structural parameters including bond length, overlap population, and Mulliken charge are calculated according to Mulliken population analysis.…”

Section: Computational Detailsmentioning

confidence: 99%

Size Effect of (CuO)_n (n = 1–6) Clusters on the Modification of Rutile–TiO₂ Photocatalysts

Zheng

Yang

et al. 2021

Energy Tech

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The size‐dependent properties of metal/metal oxide clusters have received increasing interest due to their significant role in promoting heterogeneous catalysis. Herein, an ab initio method is used to investigate the photocatalytic properties of TiO2‐supported (CuO)n nanoclusters (n = 1−6). The molecular configuration and energetic evolution of gas‐phase (CuO)n clusters are first investigated using a combined simulated annealing–density functional theory (DFT) method, and the quantum size effect is found in planar cluster structures due to the scarcity of electron levels. Subsequently, by supporting the (CuO)n clusters on rutile–TiO2 (110) facets, the stability, the light‐absorption ability, the charge separation efficiency, and the reactivity of excited electrons for different (CuO)n−TiO2 heterojunctions are analyzed. It is noted that (CuO)3 and (CuO)4 clusters have the best antiaggregation property, and the small clusters usually possess higher charge separation efficiency, whereas large clusters show better light‐absorption performance. Photocatalytic hydrogen evolution reaction is favored on middle‐sized CuO clusters‐modified TiO2, e.g., (CuO)3−TiO2, due to its proper band alignment, high photoelectron reactivity, good light‐absorption ability, and structural stability.

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The microscopic oxidation mechanism of NH3 on CuO(111): A first-principles study

Cited by 21 publications

References 66 publications

Highly Efficient RuO_x/NbO_x-ZrO_x Catalysts for Ammonia Removal via Tuning Acidic Active Species

Highly Efficient RuO_x/NbO_x-ZrO_x Catalysts for Ammonia Removal via Tuning Acidic Active Species

Recent Progress on Density Functional Theory Calculations for Catalytic Control of Air Pollution

Size Effect of (CuO)_n (n = 1–6) Clusters on the Modification of Rutile–TiO₂ Photocatalysts

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The microscopic oxidation mechanism of NH3 on CuO(111): A first-principles study

Cited by 21 publications

References 66 publications

Highly Efficient RuOx/NbOx-ZrOx Catalysts for Ammonia Removal via Tuning Acidic Active Species

Highly Efficient RuOx/NbOx-ZrOx Catalysts for Ammonia Removal via Tuning Acidic Active Species

Recent Progress on Density Functional Theory Calculations for Catalytic Control of Air Pollution

Size Effect of (CuO)n (n = 1–6) Clusters on the Modification of Rutile–TiO2 Photocatalysts

Contact Info

Product

Resources

About

Highly Efficient RuO_x/NbO_x-ZrO_x Catalysts for Ammonia Removal via Tuning Acidic Active Species

Highly Efficient RuO_x/NbO_x-ZrO_x Catalysts for Ammonia Removal via Tuning Acidic Active Species

Size Effect of (CuO)_n (n = 1–6) Clusters on the Modification of Rutile–TiO₂ Photocatalysts