Theoretical insights into the structural, relative stable, electronic, and gas sensing properties of Pb<sub>n</sub>Au<sub>n</sub> (n = 2–12) clusters: a DFT study

Li, Gaofeng; Chen, Xiumin; Zhou, Zhiqiang; Wang, Fei; Yang, Hongwei; Yang, Jia; Xu, Baoqiang; Yang, Bin; Liu, Dachun

doi:10.1039/c7ra09286e

Cited by 36 publications

(12 citation statements)

References 58 publications

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“…The same trend of adsorption distance is observed for the g-CrW n –1 O 3 n composites, and their values are 2.260, 2.290, and 2.382 Å for n = 2 to 4 with the adsorption energies of −0.638, −0.486, and −0.327 eV, respectively, although graphene exhibits a significantly higher adsorption distance, 3.635 Å, and has the lowest adsorption energy, −0.0472 eV. If the adsorption energy is near zero or low, the adsorption becomes improbable . It also reveals that among the composites, the adsorption energy is slightly higher in g-CrW n –1 O 3 n when compared to g-W n O 3 n composites, and this also indicates that composites are more favorable for the absorption of CO gas by having a smaller adsorption distance and higher adsorption energies.…”

Section: Resultssupporting

confidence: 59%

“…The negative value of E ads indicates an exothermic adsorption reaction. The calculated adsorption energy for CO interaction with graphene and its composites are tabulated in Table 3 47 It also reveals that among the composites, the adsorption energy is slightly higher in g-CrW n−1 O 3n when compared to g-W n O 3n composites, and this also indicates that composites are more favorable for the absorption of CO gas by having a smaller adsorption distance and higher adsorption energies.…”

Section: Resultsmentioning

confidence: 93%

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Theoretical Study of CO Adsorption Interactions with Cr-Doped Tungsten Oxide/Graphene Composites for Gas Sensor Application

et al. 2021

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The present study explores the CO adsorption properties with graphene, tungsten oxide/graphene composite, and Cr-doped tungsten oxide/graphene composite using density functional theory (DFT) calculations. The results of the study reveal the Cr-doped tungsten oxide/graphene composites, g-CrW n –1 O 3 n ( n = 2 to 4), to have a lowered highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energy gap, high surface reactivity, and a strong cluster–graphene binding energy, hence exhibiting a strong adsorption interaction with CO. The CO adsorption interaction shows physisorption properties by having a greater tendency for Mulliken and natural bond orbital (NBO) charge transfer supported by a strong physisorption interaction toward the g-CrW n –1 O 3 n ( n = 2 to 4) composite with HOMO–LUMO energy gaps of −0.638, −0.486, and −0.327 eV, respectively. The calculated photoelectron spectroscopy (PES) and infrared spectra combined with the visualized electrostatic potential and contour line confirm the population density of the physisorption interaction. The calculated results show that the g-CrW n –1 O 3 n composite achieves a greater sensing ability by possessing the highest sensitivity, adsorption, and desorption characteristics for n = 2 (g-CrWO 6 composite). In conclusion, Cr-doped tungsten oxide/graphene has high sensitivity toward CO gas.

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Section: Resultssupporting

confidence: 59%

Section: Resultsmentioning

confidence: 93%

Theoretical Study of CO Adsorption Interactions with Cr-Doped Tungsten Oxide/Graphene Composites for Gas Sensor Application

et al. 2021

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“…capacity is generally dependent on the electrical conductivity and the energy level of localized trap sites [5,[13][14][15]. The mechanisms of charge decay are mostly explained by the relaxation of polarized state of dielectrics, spatial distribution of dipoles and free charges, and the neutralizing effect of dielectric conductivity [10,11,[16][17][18].Generally, homo-electrets made from nonpolar materials hold stable charges, due to low electrical conductivity and low water absorption [3,19]. Thus, nonpolar polymers such as polyolefins can be good candidates of electret materials [20,21].…”

mentioning

confidence: 99%

“…Generally, homo-electrets made from nonpolar materials hold stable charges, due to low electrical conductivity and low water absorption [3,19]. Thus, nonpolar polymers such as polyolefins can be good candidates of electret materials [20,21].…”

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confidence: 99%

Material Properties Influencing the Charge Decay of Electret Filters and their Impact on Filtration Performance

Lee

Kim

2020

Polymers

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Electret filters as opposed to mechanical filters display the enhanced ability to capture airborne particles with the electrostatic attraction. However, the environmental aging during shelf-life or use may cancel its benefit by dissipating the charges. This work investigates the polymeric attributes influencing the charge decay and the electrostatic filtration of electret filters, employing polymers with different dielectric constants (εr) and wettability. As accelerated aging, high temperature (120 °C) or high humidity (25 °C, 90% RH) was applied to the electret filters for 48 h. For the humidity aging, wetting property of material was a critical factor affecting the charge decay and the filtration performance, as the absorbed water increases the electrical conductivity. For the thermal aging, the material with the highest εr deteriorated the electric potential and the filtration performance by the largest extent, due to the lower band gap energy for charge transfer. The results of this study implicate that εr and wettability are important material parameters influencing the electric conductivity and chain mobility, and they can be used as convenient predictors for charge retention capacity affecting the robust electrostatic filtration performance.

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“…At room temperature, when the adsorption energy is greater than 1.0 eV, the recovery time increases and the sensor takes more than 12 h to recover. 54 The adsorption energies for CH 4 @OLY, CO 2 @OLY, and CO@OLY are 0.133, 0.197, and 0.124 eV, respectively. At 300 K, a very good recovery response is observed ( Table 5 ), which indicates that olympicene can serve as a reusable sensing material for CH 4 , CO 2 , and CO.…”

Section: Results and Discussionmentioning

confidence: 98%

Adsorption of Industrial Gases (CH₄, CO₂, and CO) on Olympicene: A DFT and CCSD(T) Investigation

et al. 2022

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Olympicene C 19 H 12 , an organic semiconductor, is investigated as an adsorption material for toxic industrial gas molecules such as CH 4 , CO 2 , and CO. A deep insight of complexation of CH 4 , CO 2 , and CO with olympicene (analyte@OLY) was obtained by interaction energy, symmetry-adopted perturbation theory (SAPT2+), quantum theory of atoms in molecules (QTAIM), density of states (DOS), noncovalent interaction (NCI), and frontier molecular orbital and natural bond orbital analysis. Domain-based local pair natural orbital coupled cluster theory single-point energy calculations were performed using the cc-pVTZ basis set in combination with corresponding auxiliary cc-pVTZ/JK and cc-pVTZ/C basis sets. For all property calculations of doped olympicene complexes, the ωB97M-V functional was employed. The stability trend for interaction energies is CO 2 @OLY > CH 4 @OLY > CO@OLY. QTAIM and NCI analysis confirmed the presence of NCIs, where the dispersion factor (in CH 4 @OLY) has the highest contribution, as revealed from SAPT2+. The chemical sensitivity of the system was evidenced by the origination of new energy states in DOS spectra. The recovery time for the analyte@OLY complex was calculated at 300 K, and an excellent recovery response was observed. All results evidently indicated weak interactions of the olympicene surface with CH 4 , CO 2 , and CO.

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Theoretical insights into the structural, relative stable, electronic, and gas sensing properties of Pb_nAu_n (n = 2–12) clusters: a DFT study

Abstract: The structural, relative stable and electronic properties of PbnAun (n = 2–12) clusters are the first time to be reported, and PbnAun (n = 4, 6, 8) clusters may serve as gas sensors.

Cited by 36 publications

References 58 publications

Theoretical Study of CO Adsorption Interactions with Cr-Doped Tungsten Oxide/Graphene Composites for Gas Sensor Application

Theoretical Study of CO Adsorption Interactions with Cr-Doped Tungsten Oxide/Graphene Composites for Gas Sensor Application

Material Properties Influencing the Charge Decay of Electret Filters and their Impact on Filtration Performance

Adsorption of Industrial Gases (CH₄, CO₂, and CO) on Olympicene: A DFT and CCSD(T) Investigation

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Theoretical insights into the structural, relative stable, electronic, and gas sensing properties of PbnAun (n = 2–12) clusters: a DFT study

Abstract: The structural, relative stable and electronic properties of PbnAun (n = 2–12) clusters are the first time to be reported, and PbnAun (n = 4, 6, 8) clusters may serve as gas sensors.

Cited by 36 publications

References 58 publications

Theoretical Study of CO Adsorption Interactions with Cr-Doped Tungsten Oxide/Graphene Composites for Gas Sensor Application

Theoretical Study of CO Adsorption Interactions with Cr-Doped Tungsten Oxide/Graphene Composites for Gas Sensor Application

Material Properties Influencing the Charge Decay of Electret Filters and their Impact on Filtration Performance

Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation

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Product

Resources

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Theoretical insights into the structural, relative stable, electronic, and gas sensing properties of Pb_nAu_n (n = 2–12) clusters: a DFT study

Adsorption of Industrial Gases (CH₄, CO₂, and CO) on Olympicene: A DFT and CCSD(T) Investigation