Monolayer fullerene network: A promising material for VOCs sensor

Chang, Xiao; Liu, Xianghong; Wang, Zheng; Zhou, Lihao; Zhang, Jun

doi:10.1016/j.apsusc.2023.157909

Cited by 14 publications

(2 citation statements)

References 45 publications

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“…Detecting volatile organic compounds (VOCs) is essential in environmental monitoring − and health protection. − VOCs are a group of organic compounds released into the atmosphere from various sources, including industrial processes, vehicle exhaust, , and consumer products. , In particular, HCHO , is a standard VOC known to be toxic to humans. It is commonly used to produce decoration materials, household products, and furniture and can emit from these sources over time.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of P-Doped Co₃O₄(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

Li,

Zhang,

Dong

et al. 2023

ACS Appl. Nano Mater.

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Volatile organic compounds (VOCs) pose a significant threat to human health, and it is essential to develop advanced VOC gas sensors by understanding the mechanisms. Metal oxide semiconductor gas sensors have the advantages of high sensitivity, high-temperature resistance, stability, and safety. The rational design of crystal facets and doping components can improve the sensing properties. However, the time-consuming experimental optimization of the sensor design has tremendously inhibited the development of the new sensing material. Nevertheless, density functional theory (DFT) calculations shined a light on the fundamental understanding of the sensing mechanism at the molecular level and accelerated the sensor design process. In this study, we used DFT calculations to investigate the sensing properties of the P-doped Co 3 O 4 (111) surface toward methanol, methane, formic acid, water, and formaldehyde. Results showed that P doping changed the surface electronic distribution, increased the charge transfer of HCHO, and enhanced the adsorption energy of other molecules. The significant difference in adsorption energy between H 2 O and HCHO indicates that the P-doped surface exhibits certain antihumidity properties in HCHO sensing. Our work broadens the application of P-doped Co 3 O 4 (111) in the VOC gas-sensing field and provides a theoretical basis for designing metal oxide semiconductor gas sensors.

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Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of P-Doped Co₃O₄(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

Li,

Zhang,

Dong

et al. 2023

ACS Appl. Nano Mater.

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“…Figure . qHP C 60 is a semiconductor possessing a fundamental band gap of ∼1.6 eV and it exhibits an electron mobility up to 2 orders of magnitude higher than that of vdW C 60 . , These properties, coupled with stability up to 600 K and good environmental endurance, − have steadily prompted experimental and theoretical efforts aimed at assessing the feasibility of plentiful technological applications. − …”

mentioning

confidence: 99%

Electron Localization and Mobility in Monolayer Fullerene Networks

Capobianco,

Wiktor,

Landi

et al. 2024

Nano Lett.

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The novel 2D quasi-hexagonal phase of covalently bonded fullerene molecules (qHP C 60 ), the so-called graphullerene, has displayed far superior electron mobilities, if compared to the parent van der Waals three-dimensional crystal (vdW C 60 ). Herein, we present a comparative study of the electronic properties of vdW and qHP C 60 using state-of-the-art electronic-structure calculations and a full quantum-mechanical treatment of electron transfer. We show that both materials entail polaronic localization of electrons with similar binding energies (≈0.1 eV) and, therefore, they share the same charge transport via polaron hopping. In fact, we quantitatively reproduce the sizable increment of the electron mobility measured for qHP C 60 and identify its origin in the increased electronic coupling between C 60 units.

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DFT study of the structures and electronic properties of Au cluster– and Pt cluster–functionalized BC3 nanosheets and their effects on sensing and adsorption of volatile organic compounds

Altalbawy,

Alboreadi,

Kumari

et al. 2024

J Nanopart Res

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Monolayer fullerene network: A promising material for VOCs sensor

Cited by 14 publications

References 45 publications

Density Functional Theory Study of P-Doped Co₃O₄(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

Density Functional Theory Study of P-Doped Co₃O₄(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

Electron Localization and Mobility in Monolayer Fullerene Networks

DFT study of the structures and electronic properties of Au cluster– and Pt cluster–functionalized BC3 nanosheets and their effects on sensing and adsorption of volatile organic compounds

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Monolayer fullerene network: A promising material for VOCs sensor

Cited by 14 publications

References 45 publications

Density Functional Theory Study of P-Doped Co3O4(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

Density Functional Theory Study of P-Doped Co3O4(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

Electron Localization and Mobility in Monolayer Fullerene Networks

DFT study of the structures and electronic properties of Au cluster– and Pt cluster–functionalized BC3 nanosheets and their effects on sensing and adsorption of volatile organic compounds

Contact Info

Product

Resources

About

Density Functional Theory Study of P-Doped Co₃O₄(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors

Density Functional Theory Study of P-Doped Co₃O₄(111) Facets for HCHO Adsorption: Implications for Metal Oxide Semiconductor Gas Sensors