Density functional theory analysis of selective adsorption of AsH3 on transition metal-doped graphene

Li, Yuan; Sun, Xin; Zhou, Lingling; Ning, Ping; Tang, Lihong

doi:10.1007/s00894-019-3991-x

Cited by 18 publications

(9 citation statements)

References 36 publications

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“…The measured TM−C bond lengths were 1.94, 1.94, and 2.14 Å for PdG, PtG, and AgG, respectively and these results are in good agreement with previous studies. 45,48,49 Compared to Pd and Pt atoms, Ag−C shows the biggest bond elongation. The bond angles of the C−Pd−C, C−Pt−C, and C−Ag−C were found to be 88.9°, 90.3°, and 77.4°respectively.…”

Section: Resultsmentioning

confidence: 99%

“… 30 , 43 , 44 Numerous studies have demonstrated that by doping graphene with transition metals (TM), especially palladium, platinum, and silver (Pd, Pt, and Ag), the doped graphene significantly improved the adsorption properties of gas molecules. 6 , 35 , 45 − 48 Ma et al have found that the sensitivities of graphene toward CO, NH 3 , O 2 , and NO 2 were dramatically enhanced by Pd doping. 49 Another study showed stronger adsorption of cysteine molecules on Pt-doped graphene, compared to pristine graphene.…”

Section: Introductionmentioning

confidence: 99%

“…In the past year, graphene has also caught tremendous attention from researchers for COVID-19 detection, and several studies have shown promising results for graphane as a biosensor. − However, pristine graphene has a zero band gap and is insensitive to gas molecules, , which limits its development in the field of biosensing. In order to improve the sensing properties of graphene, atomic doping has been proven to be effective. ,, Numerous studies have demonstrated that by doping graphene with transition metals (TM), especially palladium, platinum, and silver (Pd, Pt, and Ag), the doped graphene significantly improved the adsorption properties of gas molecules. ,,− Ma et al have found that the sensitivities of graphene toward CO, NH 3 , O 2 , and NO 2 were dramatically enhanced by Pd doping . Another study showed stronger adsorption of cysteine molecules on Pt-doped graphene, compared to pristine graphene .…”

Section: Introductionmentioning

confidence: 99%

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Detection of Covid-19 through a Heptanal Biomarker Using Transition Metal Doped Graphene

Zhu¹

2022

J. Phys. Chem. B

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A rapid and noninvasive way to monitor the spread of COVID-19 is the detection of SARS-CoV-2 biomarkers from exhaled breath. Heptanal was identified as a key biomarker which was significantly elevated in the breath of SARS-CoV-2 patients. In this study, the adsorption behaviors of heptanal on pristine and transition metal (Pd, Pt, and Ag) doped graphene were studied based on density functional theory. The results indicated that heptanal was weakly adsorbed on pristine graphene with an adsorption energy of −0.015 eV while it was strongly adsorbed on Pd-, Pt-, and Ag-doped graphene with adsorption energies of −0.404, – 0.356, and −0.755 eV, respectively. Also, the electronic properties of Pd-, Pt-, and Ag-doped graphene changed more dramatically after heptanal adsorption than pristine graphene. The recovery times were estimated to be 6.13 × 10 –6 , 9.57 × 10 –7 , and 4.83 s for Pd-, Pt-, and Ag-doped graphene, respectively, showing that Pd-, Pt-, and Ag-doped graphene are suitable as reversible sensors. Our results conclude that Pd-, Pt-, and Ag-doped graphene are potential candidates as gas sensors for heptanal detection, and Ag-doped graphene is the most promising one.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Detection of Covid-19 through a Heptanal Biomarker Using Transition Metal Doped Graphene

Zhu¹

2022

J. Phys. Chem. B

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“…As in previous cases, TM doping increases the chemical interaction with the gas compared with pristine graphene. In [ 57 ], the authors found that Ni-doped graphene has the best AsH 3 /CO selectivity, an important feature when removing arsine from CO gas streams. The resulting hybridization of states between AsH 3 , CO, and TM orbitals confirmed the chemical interaction.…”

Section: Adsorption On Systems Doped With Transition Metalsmentioning

confidence: 99%

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

2021

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The adsorption of molecules usually increases capacity and/or strength with the doping of surfaces with transition metals; furthermore, carbon nanostructures, i.e., graphene, carbon nanotubes, fullerenes, graphdiyne, etc., have a large specific area for gas adsorption. This review focuses on the reports (experimental or theoretical) of systems using these structures decorated with transition metals for mainly pollutant molecules’ adsorption. Furthermore, we aim to present the expanding application of nanomaterials on environmental problems, mainly over the last 10 years. We found a wide range of pollutant molecules investigated for adsorption in carbon nanostructures, including greenhouse gases, anticancer drugs, and chemical warfare agents, among many more.

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“…Because of the active chemical activity, Ni atoms are widely used as dopants for various materials, including ZnO, GaN, and In 2 O 3 /WS 2 [32][33][34]. In addition, compared with other transition metal atoms, Ni atoms perform best in some aspects [35]. However, few studies have reported the application of Ni cluster modified TiO 2 gas sensors in detecting the characteristic decomposition products of SF 6 .…”

Section: Introductionmentioning

confidence: 99%

Adsorption properties of Ni cluster modified TiO ₂ (1 0 1) towards SF ₆ decomposition gases

Tao

Yang

et al. 2022

High Voltage

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Online detection of insulation defects the decomposition products of SF 6 plays a key role in ensuring the safe operation of the gas-insulated switchgear (GIS) equipment. The pristine TiO 2 (1 0 1) modified by Ni cluster (1-3 Ni atoms) is used as a new gas-sensing material to study its gas-sensing characteristics to the characteristic decomposition products of SF 6 : SO 2 , SOF 2 , and SO 2 F 2 . Through density functional theory (DFT) calculation, we found that the modification of Ni clusters significantly improved the conductivity of pristine TiO 2 (1 0 1) and the gas sensitivity of SF 6 decomposition products. More importantly, the change of conductivity after gas adsorption lays a theoretical foundation for identifying the type and concentration of SF 6 characteristic decomposition products and further judging the type of defects in GIS.

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Density functional theory analysis of selective adsorption of AsH3 on transition metal-doped graphene

Cited by 18 publications

References 36 publications

Detection of Covid-19 through a Heptanal Biomarker Using Transition Metal Doped Graphene

Detection of Covid-19 through a Heptanal Biomarker Using Transition Metal Doped Graphene

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

Adsorption properties of Ni cluster modified TiO ₂ (1 0 1) towards SF ₆ decomposition gases

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Density functional theory analysis of selective adsorption of AsH3 on transition metal-doped graphene

Cited by 18 publications

References 36 publications

Detection of Covid-19 through a Heptanal Biomarker Using Transition Metal Doped Graphene

Detection of Covid-19 through a Heptanal Biomarker Using Transition Metal Doped Graphene

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

Adsorption properties of Ni cluster modified TiO 2 (1 0 1) towards SF 6 decomposition gases

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Product

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Adsorption properties of Ni cluster modified TiO ₂ (1 0 1) towards SF ₆ decomposition gases