Density functional theory calculations and analysis for the reduction of NO by H2 on Pd6/TiO2

Ling, Lixia; Cao, Yueting; Zhao, Zhongbei; Liu, Ping; Wang, Qianqian; Zhang, Riguang; Li, Debao

doi:10.1016/j.commatsci.2018.03.030

Cited by 8 publications

(2 citation statements)

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“…There are many technologies for removing NO x from flue gas, according to different principles, they can be divided into catalytic reduction and adsorption, besides, in the view of different working media, and they can be divided into dry and wet methods. Different treatment methods are selected according to the concentration of NO x tail gas and other working conditions [132][133][134]. Reduction denitrification technology includes selective noncatalytic reduction and selective catalytic reduction.…”

Section: Removal Of No X By Reductionmentioning

confidence: 99%

A Critical Review of Recent Progress and Perspective in Practical Denitration Application

Liu

et al. 2019

Catalysts

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Nitrogen oxides (NO x ) represent one of the main sources of haze and pollution of the atmosphere as well as the causes of photochemical smog and acid rain. Furthermore, it poses a serious threat to human health. With the increasing emission of NO x , it is urgent to control NO x . According to the different mechanisms of NO x removal methods, this paper elaborated on the adsorption method represented by activated carbon adsorption, analyzed the oxidation method represented by Fenton oxidation, discussed the reduction method represented by selective catalytic reduction, and summarized the plasma method represented by plasma-modified catalyst to remove NO x . At the same time, the current research status and existing problems of different NO x removal technologies were revealed and the future development prospects were forecasted.Catalysts 2019, 9, 771 2 of 39 adsorption, oxidation, reduction, and plasma methods. In view of these attentive findings, adsorption method uses recyclable solid adsorbent material to adsorb NO x from flue gas through microporous structure, remarkably, environmentally friendly, no secondary pollution, and energy-saving and -efficient features make it stand out [18][19][20]. The oxidation process is a method that oxidizes NO into NO 2 or N 2 O 3 with high solubility under the action of an oxidant that is then absorbed by water or alkali solution. The process is simple and cost-saving, and is widely used in the wet flue gas denitrification process with relatively low cost and high removal efficiency of NO x ; except that the oxidized NO and SO 2 can be removed simultaneously to produce high value-added products [21][22][23]. The reduction method has the characteristics of high efficiency, cleanliness, and mildness; NO x removal can be realized at low temperature at present [24][25][26]. The plasma method is used to modify the surface of the catalyst, the dispersion of active species can be improved by plasma treatment, and the stability and low temperature activity of catalyst can be improved [27,28].Seldom, if ever, does a comprehensive article to introduce the current situation and treatment methods of removing NO x . In this paper, we tried to renovate, classify, and summarize the significant perspectives and most relevant findings reported in recent research articles and earlier reviews generalizing the mechanism analysis and research progress of NO x removal by adsorption, oxidation, reduction, and plasma methods, which can provide means for promoting the technological progress of pollution prevention, maintaining healthy development of factories continuously, studying the methods of removing NO x deeply, and mastering different technologies of removing NO x , as well as providing guidance for controlling the emission of NO x from motor vehicles such as diesel, gasoline, and so on. In order to improve the environmental quality and save the ecological environment, this paper further provides a convenient, low-cost, efficient, and economic guidance line.

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Section: Removal Of No X By Reductionmentioning

confidence: 99%

A Critical Review of Recent Progress and Perspective in Practical Denitration Application

Liu

et al. 2019

Catalysts

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“…Nitrogen oxides (NO x ) from pollutant emissions into the atmosphere have been threatening human’s health and living environment in the past decades. − Nowadays, the catalytic reduction of NO is of great importance for air pollution control. − The selective catalytic reduction (SCR) of NO by H 2 is considered to be one promising environmentally benign de-NO x technology because H 2 is a very effective reducing agent under lean burn conditions and the product H 2 O is pollution-free. , The three-way catalysts (TWCs) containing noble metals such as Pt, Rh, and Pd have been widely used during this process due to their favorable activity. − Nevertheless, the high price and limited resources of platinum group metals (PGMs) as well as the poor N 2 selectivity of the catalysts seriously hinder their practical applications. , To reduce cost and fully use the noble metal catalysts, one effective approach is to add a small amount of a noble metal as a guest metal into the substrate metal to form bimetallic catalysts. − …”

Section: Introductionmentioning

confidence: 99%

Insight into the Reaction Mechanism of the Reduction of NO by H₂ on the Singly Dispersed Bimetallic Pt(Rh)Co₄/Co₃O₄ Catalysts: A First-Principles Study

2020

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The restructured singly dispersed bimetallic sites M 1 A n supported on the metallic oxide surface have drawn much attention due to their different catalytic performances for the reaction mechanisms of nitric oxide reduction by H 2 on the catalysts with singly dispersed bimetallic sites MCo 4 (M = Pt and Rh) anchored on Co 3 O 4 . They were investigated by using DFT+U methods with periodic slab models. The adsorption and dissociation of NO, possible intermediates, and reaction pathways for N-containing products in this process were identified on the Pt(Rh)Co 4 /Co 3 O 4 ( 110)-B surfaces. It is found that the surface oxygen vacancy (O vac ) generated by the hydrogenation of the lattice oxygen plays a key role in the catalytic reduction of NO, and O vac and bimetallic sites of MCo 4 are the active sites responsible for NO dissociation and N 2 formation. The presence of H atoms has a larger promotion effect for NO dissociation on RhCo 4 /Co 3 O 4 than on PtCo 4 /Co 3 O 4 , producing the major intermediates NH and N, respectively; accordingly, different N 2 formation pathways were identified on MCo 4 /Co 3 O 4 (110)-B. The hydrogenation of O or OH is the rate-controlling step in whole catalytic cycle for N 2 formation, and the energy barrier for this step is almost identical, suggesting that PtCo 4 /Co 3 O 4 (110)-B and RhCo 4 /Co 3 O 4 (110)-B have similar reaction activities. The products of N 2 O and NH 3 are energetically unfavorable to be formed on both surfaces because of the large energy barriers. The present results show that the Co 3 O 4 -based catalysts consisting of the singly dispersed bimetallic sites of MCo 4 have high catalytic activity and selectivity toward N 2 , which is consistent with the experimental observations.

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Probing the surface active sites of Ce1−xNixO2-δ for catalytic reduction of NO

Rameshan¹,

Pentyala²,

Singh³

et al. 2022

Journal of Environmental Chemical Engineering

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Density functional theory calculations and analysis for the reduction of NO by H2 on Pd6/TiO2

Cited by 8 publications

References 50 publications

A Critical Review of Recent Progress and Perspective in Practical Denitration Application

A Critical Review of Recent Progress and Perspective in Practical Denitration Application

Insight into the Reaction Mechanism of the Reduction of NO by H₂ on the Singly Dispersed Bimetallic Pt(Rh)Co₄/Co₃O₄ Catalysts: A First-Principles Study

Probing the surface active sites of Ce1−xNixO2-δ for catalytic reduction of NO

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Density functional theory calculations and analysis for the reduction of NO by H2 on Pd6/TiO2

Cited by 8 publications

References 50 publications

A Critical Review of Recent Progress and Perspective in Practical Denitration Application

A Critical Review of Recent Progress and Perspective in Practical Denitration Application

Insight into the Reaction Mechanism of the Reduction of NO by H2 on the Singly Dispersed Bimetallic Pt(Rh)Co4/Co3O4 Catalysts: A First-Principles Study

Probing the surface active sites of Ce1−xNixO2-δ for catalytic reduction of NO

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Insight into the Reaction Mechanism of the Reduction of NO by H₂ on the Singly Dispersed Bimetallic Pt(Rh)Co₄/Co₃O₄ Catalysts: A First-Principles Study