Metal-decorated siligene as work function type sensor for NH3 detection: A DFT approach

Cid, Brandom Jhoseph; Santana, José Eduardo; Arellano, Lucía G.; Miranda, Álvaro; Pérez-Figueroa, Sara E.; Iturrios, M. I.; Pérez, Luis A.; Cruz‐Irisson, M.

doi:10.1016/j.apsusc.2022.155541

Cited by 14 publications

(4 citation statements)

References 42 publications

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“…On this basis, the individual atoms of the gas molecules were numbered to facilitate the analysis of the changes in bond lengths and bond angles before and after adsorption. It can be seen from that the optimized parameters (Table S1) of the gas molecules are in general agreement with the recently reported literature. − …”

Section: Resultssupporting

confidence: 88%

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions

Lu,

Huang,

Zhang

et al. 2024

ACS Appl. Nano Mater.

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With the rapid development of global industrialization, industrial production leads to the emission of large quantities of toxic gases and long-term exposure of these gases to the air poses a serious threat to human health and the ecological environment. Therefore, online monitoring of toxic gases is a worthy task. In this work, the structures of pristine cerium oxide (CeO 2 ) and nickeldoped cerium oxide (Ni-CeO 2 ) surfaces are established based on the first-principles, and 12 adsorption structures of NH 3 , CH 4 , SO 2 , H 2 S, CO, C 2 H 4 and gas molecules on the pristine CeO 2 and Ni-CeO 2 surfaces are constructed by geometrical optimization. We investigate the adsorption performance and gas-sensing mechanism of each adsorption system from various aspects, such as adsorption energy, band gap, electron density, density of states, frontier molecular orbital theory, conductivity, sensitivity, recovery time, and work function. The results showed that Ni-CeO 2 significantly improved the adsorption properties of C 2 H 4 (−1.784 eV), H 2 S (−1.036 eV), SO 2 (−1.731 eV), and NH 3 (−1.045 eV). The Ni-CeO 2 /C 2 H 4 system exhibits high response (116.414), high work function (4.45 eV), and fast recovery (74.24 s) as well as strong resistivity changes. Hence, the theoretical simulation experiments in this paper provide theoretical guidance for the development of a highly sensitive, work function type (Ni-CeO 2 ) gas sensor for the detection of the harmful gas C 2 H 4 in the atmosphere.

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Section: Resultssupporting

confidence: 88%

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions

Lu,

Huang,

Zhang

et al. 2024

ACS Appl. Nano Mater.

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“…A high-performance gas sensor must exhibit excellent sensitivity and fast desorption ability. In practical applications, the recovery time serves as a crucial indicator for assessing the reusability of a gas sensor, which can be calculated by 66,67 :where ν 0 , k B and T are the attempt frequency (10 12 s −1 ), Boltzmann constant and absolute temperature, respectively. The recovery time of adsorbed FeMPc (M = Ti, V, Cr, and Mn) with C 2 H 4 and H 2 CO at different temperatures (298 K, 348 K and 398 K) is presented in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…Consequently, the significant variation in M of FeMPc monolayers demonstrates the potential of the four substrates as magnetic gas sensors for C 2 H 4 and H 2 CO. A high-performance gas sensor must exhibit excellent sensitivity and fast desorption ability. In practical applications, the recovery time serves as a crucial indicator for assessing the reusability of a gas sensor, which can be calculated by 66,67 :…”

Section: Analysis Of Gas-sensing Performancementioning

confidence: 99%

Proposals for gas-detection improvement of the FeMPc monolayer towards ethylene and formaldehyde by using bimetallic synergy

Ma,

Xiong,

Zhang

2024

Phys. Chem. Chem. Phys.

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“…For the purpose of analyzing the electron transfer, kinetic stability, conductivity and sensing ability of the magnesiumdecorated graphene quantum dot, the frontier molecular orbital (FMO) has been computed. 48,49 The FMO serves as an approach for illustrating and understanding the electronic properties of a system. 50 The FMO is constituted by two important orbitals: the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO).…”

Section: Frontier Molecular Orbital (Fmo)mentioning

confidence: 99%

Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH₃, PH₃and NH₃gases

et al. 2023

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Metal-decorated siligene as work function type sensor for NH3 detection: A DFT approach

Cited by 14 publications

References 42 publications

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions

Proposals for gas-detection improvement of the FeMPc monolayer towards ethylene and formaldehyde by using bimetallic synergy

Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH₃, PH₃and NH₃gases

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Metal-decorated siligene as work function type sensor for NH3 detection: A DFT approach

Cited by 14 publications

References 42 publications

Density Functional Theory Investigation of Pristine and Ni-Doped CeO2 (110) for C2H4 Detection Based on Optimized Work Functions

Density Functional Theory Investigation of Pristine and Ni-Doped CeO2 (110) for C2H4 Detection Based on Optimized Work Functions

Proposals for gas-detection improvement of the FeMPc monolayer towards ethylene and formaldehyde by using bimetallic synergy

Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH3, PH3and NH3gases

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Product

Resources

About

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions

Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH₃, PH₃and NH₃gases