Mechanism on the effect of sodium on the heterogeneous reduction reaction of NO by Char(N)

Yang, Jiancheng; Chen, Long; Su, Jiachun; Huang, Yuan; Zhang, Mingkai; Gao, Mengkai; Yang, Mei‐Sang; Yuan, Shilei; Wang, Xin; Shen, Boxiong

doi:10.1016/j.fuel.2022.124065

Cited by 23 publications

(21 citation statements)

References 38 publications

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“…The presence of Na also promoted the adsorption of NO on armchair(N), which is attributed to the enhanced electron transfer (Figure S2b), but the promotion effect was not as strong as that on zigzag(N). This is consistent with the previous study . A weaker N–O bond was formed on armchair(N) models (1.46 Å) compared with that on zigzag(N) models (1.42 Å).…”

Section: Resultssupporting

confidence: 93%

“…Based on the dual-descriptor isosurfaces of the zigzag(N)@Na shown in Figure S1, the adsorption of NO on zigzag(N)@Na followed a similar way and released 68.28 kJ/mol more energy than that on zigzag(N). This indicates that the presence of Na promoted the chemical adsorption of NO on zigzag(N), which agrees well with the previous study . This is attributed to the enhanced electron transfer between NO and zigzag(N) with Na (Figure S2a).…”

Section: Resultssupporting

confidence: 92%

“…Previous studies , have shown that the adsorption of Na at hollow sites near the unsaturated carbon atoms of char(N) is the most stable form. Yang et al calculated the adsorption of Na at the hollow, top, and bridge sites in zigzag(N) and armchair(N) models and clarified that the adsorption of Na at the edge hollow site was the most stable form for both models.…”

Section: Resultsmentioning

confidence: 99%

“…This indicates that the presence of Na promoted the chemical adsorption of NO on zigzag(N), which agrees well with the previous study. 35 This is attributed to the enhanced electron transfer between NO and zigzag(N) with Na (Figure S2a).…”

Section: Adsorption Of Na and No On Char(n)mentioning

confidence: 99%

“…Solid-state 13 C NMR studies show that, depending on the type of coal and the pyrolysis situation, the coal-derived char is composed of three to seven benzene rings with irregular accumulations . In addition, previous studies have shown that the pyridine group is highly stable during the pyrolysis of coal and one of the most important nitrogen-containing groups. − To study the heterogeneous interaction of char with NO in the process of coal combustion, two six-elements models (zigzag and armchair) with pyridine nitrogen at the edges was used by Zhang et al, , and a satisfactory result was obtained. In this study, two similar models with pyridine nitrogen and unsaturated carbon atoms are used, which represent nitrogen and active sites, respectively, in the char from Zhundong coal, as shown in Figure .…”

Section: Computation Detailsmentioning

confidence: 99%

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DFT Study on the Effect of Na on NO Reduction with Nitrogen-Containing Char from Zhundong Coal

Dong¹,

Wang

Xu³

et al. 2022

J. Phys. Chem. A

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The effect mechanism of Na on reduction of NO with nitrogen-containing char, char(N) still lacks an in-depth study. Based on density functional theory, this study systematically discussed the heterogeneous reaction of NO with four char(N) models, that is, zigzag(N), zigzag(N)@Na, armchair(N), and armchair(N)@Na. Results show that the presence of Na promoted the chemisorption of NO on both zigzag(N) and armchair(N), especially zigzag(N). Mayer bond order analysis revealed that during NO reduction, Na catalyzed the breaking of N–O and C–N bonds in both models as well as dissociation of the N–N structure from the zigzag(N). Dynamics in the 300–1000 K range revealed that the rate constant for the decisive step increased in the order of zigzag(N) < zigzag(N)@Na < armchair(N) < armchair(N)@Na, while the activation energy presented a reverse order. The addition of Na promoted the electron transfer between NO and char(N) and exhibited an obvious catalytic effect on the NO–char(N) reaction by reducing activation energy and increasing the reaction rate constant for the decisive step.

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Section: Resultssupporting

confidence: 93%

Section: Resultssupporting

confidence: 92%

Section: Resultsmentioning

confidence: 99%

Section: Adsorption Of Na and No On Char(n)mentioning

confidence: 99%

Section: Computation Detailsmentioning

confidence: 99%

See 3 more Smart Citations

DFT Study on the Effect of Na on NO Reduction with Nitrogen-Containing Char from Zhundong Coal

Dong¹,

Wang

Xu³

et al. 2022

J. Phys. Chem. A

Self Cite

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A Flexible Aptameric Graphene Field‐Effect Nanosensor Capable of Automatic Liquid Collection/Filtering for Cytokine Storm Biomarker Monitoring in Undiluted Sweat

Huang,

Li,

Liu

et al. 2023

Adv Funct Materials

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A wearable sensor capable of directly detecting cytokines in external secretions external to the human body is pivotal for gauging the intensity of the immune response and circumventing inflammatory storms, a significant clinical concern. The detection of low‐concentration cytokines is often hampered due to interference from impurities in secretions. Addressing this challenge, a wearable detection system is developed by integrating a Janus membrane with water auto‐collection/filtering capabilities, and aptamer‐modified graphene field‐effect transistor sensors, enabling the detection of low‐concentration cytokines in undiluted sweat samples. The Janus membrane can automatically filter external secretions and transport them to the sensor surface, effectively eliminating impurity interference and enhancing the sensor's detection capabilities. The device can sensitively detect cytokines (such as TNF‐α, a marker for inflammation and cancer) in undiluted sweat, with a detection range spanning 0.5 to 500 pM, and a detection limit reaching 0.31 pM. The ultra‐flexibility of the sensor is also verified, maintaining stable electrical properties even after enduring up to 50 extreme deformations. These findings indicate that the wearable detection system has the potential to realize low‐concentration cytokines monitoring in the sweat of inflammatory patients, to assist the healthcare system in controlling the body's immune status.

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A new insight on the NO–CO reaction at the electronic level: homogeneous, E-R, and L–H mechanisms

Yue

2022

J Mol Model

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Carbonaceous surface, as one of the major carriers in coal combustion, was found to exert great in uence on nitric oxide with carbon monoxide (NO-CO) reactions. Although there have been some studies addressing the NO-CO reaction, the inherent mechanism still remains obscure. In this work, some updated mechanisms with details were proposed at the electronic level. Using density functional theory (DFT) calculations, the preferred pathways were identi ed with three channels consisting of homogeneous reaction, the Eley-Rideal (E-R) and Langmuir-Hinshelwood (L-H) heterogeneous reactions. Through the analyses of chemical bond and electronic transfer, the reasons for the difference in thermodynamic energy among the three mechanisms were discussed in detail. Results show that among these channels, the NO-CO reaction is more likely to occur along E-R mechanism, due to its lower energy barrier of ratedetermining step. At the initial stage, there is a higher degree of electronic localization between NO molecules in E-R mechanism, leading to a lower energy barrier during the formation of NO dimer. Meanwhile, a large quantify of electrons oods into the N-N, N-O and O-O bonds of NO dimer in the homogeneous reaction, which certainly gets more di cult for the dissociation of O atoms in gas phase. Accordingly, the following stage of N 2 formation has a higher energy barrier than both E-R and L-H mechanisms. Compared to L-H mechanism, the E-R mechanism exhibits a lower degree of electronic localization between N 2 O and carbonaceous surface. Therefore, the interfacial interaction between them in E-R mechanism is weaker than that in L-H mechanism, so that it is easy to take N 2 out of carbonaceous surface in E-R mechanism. To sum up, the result deepens the knowledge about the NO-CO reaction, which will help to further develop the oxy-fuel combustion technology.

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Mechanism on the effect of sodium on the heterogeneous reduction reaction of NO by Char(N)

Cited by 23 publications

References 38 publications

DFT Study on the Effect of Na on NO Reduction with Nitrogen-Containing Char from Zhundong Coal

DFT Study on the Effect of Na on NO Reduction with Nitrogen-Containing Char from Zhundong Coal

A Flexible Aptameric Graphene Field‐Effect Nanosensor Capable of Automatic Liquid Collection/Filtering for Cytokine Storm Biomarker Monitoring in Undiluted Sweat

A new insight on the NO–CO reaction at the electronic level: homogeneous, E-R, and L–H mechanisms

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