The effect of oxygen-containing functional groups on formaldehyde adsorption in solution on carbon surface: A density functional theory study

Yang, Xue; Zhao, Haiqian; Qu, Zhibin; He, Mingqi; Tang, Ziyu; Lai, Shiwei; Wang, Zhonghua

doi:10.1016/j.jece.2021.105987

Cited by 46 publications

(16 citation statements)

References 65 publications

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“…The value of ESP followed the color order of red < orange < yellow < green < blue, where the red region showed the highest electron density . From Ben to BA and then to BDM molecules, the electron density of the Ben ring decreased gradually, continuously enhancing the π–π conjugation of Ben-SHCP, BA–DHCP, and BDM-DHCP toward C 7 H 8 molecules. , Besides, the increasing number of hydroxyl groups of the monomer also made the OH−π and O–H···O interaction of these samples to C 7 H 8 and CH 2 O molecules enhanced. , After partial substitution of Py blocks, new stronger N–H···O interaction appeared, again enhancing the binding force of N 0.1 /BDM-FDHCP to CH 2 O molecules . Therefore, N 0.1 /BDM-FDHCP had the strongest adsorption capacity for toluene and formaldehyde.…”

Section: Resultsmentioning

confidence: 93%

“…Similarly, the T p of the samples to formaldehyde was increased from 332.0 K (Ben-SHCP) to 343.6 K (N 0.1 /BDM-FDHCP). This was because the insertion of hydroxyl and Py blocks as electron-donating groups enhanced the electronic conjugation and hydrogen-bonding forces with C 7 H 8 and CH 2 O molecules, thereby enhancing the adsorption of toluene and formaldehyde. , For the desorption of water, T p first increased from 312.4 K (Ben-SHCP) to 324.4 K (BDM-DHCP) and then decreased to 307.8 K (N 0.1 /BDM-FDHCP) greatly. This was ascribed to the insertion of the hydroxyl group enhancing the hydrogen-bonding force with H 2 O molecules, while the partial substitution of the Py block constructed new hydrophobic channels in N 0.1 /BDM-FDHCP (Figure b), effectively hindering the diffusion of H 2 O molecules.…”

Section: Resultsmentioning

confidence: 99%

“…83 From Ben to BA and then to BDM molecules, the electron density of the Ben ring decreased gradually, continuously enhancing the π−π conjugation of Ben-SHCP, BA−DHCP, and BDM-DHCP toward C 7 H 8 molecules. 64,65 Besides, the increasing number of hydroxyl groups of the monomer also made the OH−π and O−H•••O interaction of these samples to C 7 H 8 and CH 2 O molecules enhanced. 40,41 Further, Figure S14c,d exhibits that the experimental data fit well with the general diffusion model (eq S3;R 2 > 0.99).…”

Section: Mechanism Of Single-component and Binary Synergistic Adsorpt...mentioning

confidence: 99%

“…new stronger N−H•••O interaction appeared, again enhancing the binding force of N 0.1 /BDM-FDHCP to CH 2 O molecules 65. Therefore, N 0.1 /BDM-FDHCP had the strongest adsorption capacity for toluene and formaldehyde.Figures5 and S13show the changes in the skeleton structure and energy of the complex before and after N 0.1 /BDM-FDHCP combined C 7 H 8 and CH 2 O molecules in a single-or binary-component system to explain the synergistic adsorption of C 7 H 8 /CH 2 O mixed vapors on N 0.1 /BDM-FDHCP 84.…”

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confidence: 94%

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Swellable Array Strategy Based on Designed Flexible Double Hypercross-linked Polymers for Synergistic Adsorption of Toluene and Formaldehyde

Wang

Luan

Muhammad

et al. 2023

Environ. Sci. Technol.

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High-capacity adsorption and removal of complex volatile organic compounds (VOCs) from real-world environments is a tough challenge for researchers. Herein, a swellable array adsorption strategy was proposed to realize the synergistic adsorption of toluene and formaldehyde on the flexible double hypercross-linked polymers (FD-HCPs). FD-HCPs exhibited multiple adsorption sites awarded by a hydrophobic benzene ring/pyrrole ring and a hydrophilic hydroxyl structural unit. The array benzene ring, hydroxyl, and pyrrole N sites in FD-HCPs effectively captured toluene and formaldehyde molecules through π–π conjugation and electrostatic interaction and weakened their mutual competitive adsorption. Interestingly, the strong binding force of toluene molecules to the skeleton deformed the pore structure of FD-HCPs and generated new adsorption microenvironments for the other adsorbate. This behavior significantly improved the adsorption capacity of FD-HCPs for toluene and formaldehyde by 20% under multiple VOCs. Moreover, the pyrrole group in FD-HCPs greatly hindered H2O molecule diffusion in the pore, thus efficiently weakening the competitive adsorption of H2O toward VOCs. These fascinating properties enabled FD-HCPs to achieve synergistic adsorption for multicomponent VOC vapor under a highly humid environment and overcame single-species VOC adsorption properties on state-of-the-art porous adsorbents. This work provides the practical feasibility of synergistic adsorption to remove complex VOCs in real-world environments.

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Section: Resultsmentioning

confidence: 93%

Section: Resultsmentioning

confidence: 99%

Section: Mechanism Of Single-component and Binary Synergistic Adsorpt...mentioning

confidence: 99%

mentioning

confidence: 94%

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Swellable Array Strategy Based on Designed Flexible Double Hypercross-linked Polymers for Synergistic Adsorption of Toluene and Formaldehyde

Wang

Luan

Muhammad

et al. 2023

Environ. Sci. Technol.

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“…Generally, the adsorption process can occur at room temperature, unlike the thermal or catalytic oxidation process, which requires elevated temperatures. Many studies have suggested that a strong interaction between the AC surface and FA molecules promotes removal capacity [21,[45][46][47][48][49]. In addition, as an increase in temperature can increase the entropy on the AC surface, FA molecules are easily desorbed, because adsorption is an exothermic process (see Section 2.1).…”

Section: Physical (Operational) Influence Factorsmentioning

confidence: 99%

A Brief Review of Formaldehyde Removal through Activated Carbon Adsorption

Kang

Jang

et al. 2022

Applied Sciences

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Formaldehyde is a highly toxic indoor pollutant that can adversely impact human health. Various technologies have been intensively evaluated to remove formaldehyde from an indoor atmospheres. Activated carbon (AC) has been used to adsorb formaldehyde from the indoor atmosphere, which has been commercially viable owing to its low operational costs. AC has a high adsorption affinity due to its high surface area. In addition, applications of AC may be diversified by the surface modification. Among the different surface modifications for AC, amination treatments of AC have been reported and evaluated. Specifically, the amine functional groups of the amine-treated AC have been found to play an important role in the adsorption of formaldehyde. Surface modifications of AC by impregnating and/or grafting the amine functional groups onto the AC surface have been reported in the literature. The impregnation of the amine-containing species on AC is mainly achieved by physical interaction or H-bond of the amines to the AC surface. Meanwhile, the grafting of the amine functional groups is mainly conducted through chemical reactions occurring between the amines and the AC surface. Herein, the carboxyl group, as a representative functional group for grafting on the surface of AC, plays a key role in the amination reactions. A qualitative comparison of amination chemicals for the surface modification of AC has also been discussed. Thermodynamics and kinetics for adsorption of formaldehyde on AC are firstly reviewed in this paper, and then the major factors affecting the adsorptive removal of formaldehyde over AC are highlighted and discussed in terms of humidity and temperature. In addition, new strategies for amination, as well as the physical modification option for AC application, are proposed and discussed in terms of safety and processability.

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Theoretical study on the interaction between 3,4-dinitropyrazole and cyclotetramethylene tetranitramine

Lei

Luo²,

Li³

et al. 2022

Monatsh Chem

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The effect of oxygen-containing functional groups on formaldehyde adsorption in solution on carbon surface: A density functional theory study

Cited by 46 publications

References 65 publications

Swellable Array Strategy Based on Designed Flexible Double Hypercross-linked Polymers for Synergistic Adsorption of Toluene and Formaldehyde

Swellable Array Strategy Based on Designed Flexible Double Hypercross-linked Polymers for Synergistic Adsorption of Toluene and Formaldehyde

A Brief Review of Formaldehyde Removal through Activated Carbon Adsorption

Theoretical study on the interaction between 3,4-dinitropyrazole and cyclotetramethylene tetranitramine

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