Density functional theory investigation of the enhanced adsorption mechanism and potential catalytic activity for formaldehyde degradation on Al-decorated C2N monolayer

Su, Yuetan; Li, Wenlang; Li, Guiying; Ao, Zhimin

doi:10.1016/s1872-2067(18)63201-2

Cited by 51 publications

(12 citation statements)

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“…It has been known that adsorption is one of the most popular and efficient procedures. Different adsorbents, such as MOF [3], α-zirconium phosphate [4], Al/C2N [5,6], Al/graphene [7] and Ti/graphene [8], have been reported to be able to adsorb HCHO effectively. However, the removal efficiency was not satisfying as expected owing to their limited capacity, and the removal efficiency decreases gradually after a period of time because of the deactivation of active adsorption sites in adsorbents.…”

Section: Introductionmentioning

confidence: 99%

Density functional theory calculations on single atomic catalysis: Ti-decorated Ti3C2O2 monolayer (MXene) for HCHO oxidation

Zhou¹,

Liu²,

Jiang

et al. 2020

Chinese Journal of Catalysis

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Section: Introductionmentioning

confidence: 99%

Density functional theory calculations on single atomic catalysis: Ti-decorated Ti3C2O2 monolayer (MXene) for HCHO oxidation

Zhou¹,

Liu²,

Jiang

et al. 2020

Chinese Journal of Catalysis

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“…In addition, DOS curve behavior of BNNT after amine functionalization is shifted to lower energies. It can indicate that the structure is more stable [63]. 3 meV, respectively.…”

Section: Structural and Electronic Properties Of Pristine And Amine Bmentioning

confidence: 94%

Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Timsorn

Wongchoosuk

2020

Mater. Res. Express

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The adsorptions of toxic gases including NO 2 , HCN, HCHO and CO molecules on the pristine and amine functionalized (5,0) single-wall boron nitride nanotubes (BNNTs) are investigated based on self-consistent charge density functional tight-binding (SCC-DFTB) method. The calculated results indicate that the pristine (5,0) BNNT exhibits weak adsorption for the gas molecules. Based on the calculated adsorption energy, interaction distances and charge transfer, amine functionalization at a boron atom of the pristine (5,0) BNNT enhances the sensitivity of the pristine (5,0) BNNT toward the gas molecules. The electronic densities of state results reveal that new local states in the vicinity of Fermi level for adsorption between amine functionalized BNNT and the gas molecules significantly appear. This confirms the improved sensitivity of the pristine (5,0) BNNT functionalized with amine for adsorption of the toxic gases. This study is expected to provide a useful guidance on gas sensing application of pristine and amine functionalized BNNTs for detection of the toxic gases at room temperature. [3,31]. Also, previous theoretical studies showed that the interaction between gas molecules and BNNTs doped with metals at boron atoms was stronger than N atom of the nanotubes [3,32].Covalent/noncovalent functionalization on BNNT surfaces can improve the electronic properties of BNNTs for gas sensor applications [22,[33][34][35]. The previous studies reported that the band structures of BNNTs may be changed by chemical functionalization [36,37]. To the best of our knowledge, the reports about BNNTs functionalized with amine groups (NH 2 ) for adsorption of toxic gases are less available. Based on these motivations, we thus present the study of sensor performances of pristine (5,0) single-walled BNNT (pristine (5,0) BNNT) and amine functionalized (5,0) single-walled BNNT (NH 2 -(5,0) BNNT) for adsorption of important dangerous NO 2 , HCN, HCHO and CO gases using self-consistent charge density functional tight-binding (SCC-DFTB) method including van der Waals dispersion corrections. These gas molecules are chosen because they are the most common air pollutants that usually cause harm to human health and ecosystem. The air pollutions are generated from car engines, factories, power plants, human activity and natural processes [38,39], i.e., typical internal car combustion engine produces high concentrations of CO when fuels burn incompletely. Internal combustion engines and the use of gas stoves for cooking also produce NO 2 . The HCN is released from combustion of organic matter, building fires, cigarettes or car exhaust fumes while HCHO is found from furniture, cosmetics, cleaning products, glues, paints as well as contaminants in seafood [40]. Therefore, new sensing materials for detection of these air pollutions are still important. The results of this study are attributed to provide useful information and guidance for gas sensor designs in future experiments. Calculation methodThe SCC-DFTB method is based on a second-order ex...

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“…Carbon materials such as graphene are good catalyst carriers given their large specific surface areas and their ability to form strong interactions with metal atoms and high thermal conductivity. 34,35 Moreover, single vacancy and double vacancies in carbon materials act as doping sites for active centers. 36 Metal atoms can be anchored on the carbon lattice by bonding with nitrogen atoms inserted into vacancy defects of carbon materials to anchor iron atoms more firmly.…”

Section: Introductionmentioning

confidence: 99%

Excellent room temperature catalytic activity for formaldehyde oxidation on a single-atom iron catalyst in a moist atmosphere

et al. 2023

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Density functional theory investigation of the enhanced adsorption mechanism and potential catalytic activity for formaldehyde degradation on Al-decorated C2N monolayer

Cited by 51 publications

References 64 publications

Density functional theory calculations on single atomic catalysis: Ti-decorated Ti3C2O2 monolayer (MXene) for HCHO oxidation

Density functional theory calculations on single atomic catalysis: Ti-decorated Ti3C2O2 monolayer (MXene) for HCHO oxidation

Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Excellent room temperature catalytic activity for formaldehyde oxidation on a single-atom iron catalyst in a moist atmosphere

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Density functional theory investigation of the enhanced adsorption mechanism and potential catalytic activity for formaldehyde degradation on Al-decorated C2N monolayer

Cited by 51 publications

References 64 publications

Density functional theory calculations on single atomic catalysis: Ti-decorated Ti3C2O2 monolayer (MXene) for HCHO oxidation

Density functional theory calculations on single atomic catalysis: Ti-decorated Ti3C2O2 monolayer (MXene) for HCHO oxidation

Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Excellent room temperature catalytic activity for formaldehyde oxidation on a single-atom iron catalyst in a moist atmosphere

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Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method