NH3 capture and detection by metal-decorated germanene: a DFT study

Sosa, Akari Narayama; Santana, José Eduardo; Miranda, Álvaro; Pérez, Luis A.; Trejo, Alejandro; Salazar, Fernando; Cruz‐Irisson, M.

doi:10.1007/s10853-022-06955-w

Cited by 43 publications

(13 citation statements)

References 70 publications

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“…While the NH 3 adsorption in pentagraphene is significantly enhanced by B, N, Al, and Si doping (−1.06-2.46 eV) [57]. In our case, the adsorption energy and recovery time of NH 3 in Sc decorated HGY (1.43 eV, ∼10 5 s) agrees with that of Sc decorated germanene (−1.41 eV, ∼10 5 s) [58]. The Sc decorated HGY system is considered the best option for capturing the NH 3 since the molecule may never get desorbed from the substrate at room temperature.…”

Section: Nh 3 Detection In Various Nanomaterialssupporting

confidence: 75%

Pristine and transition metal decorated holey graphyne monolayer as an ammonia sensor: insights from DFT simulations

Lakshmy¹,

Kundu²,

Kalarikkal³

et al. 2023

J. Phys. D: Appl. Phys.

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The first-principles Density Functional theory method has been employed to comprehensively investigate adsorption configurations, adsorption energies, electronic properties, and gas sensing characteristics of pure and transition metal (TM=Sc, Pd, and Cu) decorated Holey Graphyne (HGY) monolayer for the detection of NH3 gas molecule. The calculations reveal that the NH3 molecule weakly interacts with the pristine HGY surface with an adsorption energy of -0.146eV. The expedited charge transfer and strong orbital hybridization between the NH3 molecule and the decorated TM (except Pd) resulted in the strong adsorption of the NH3 molecules on the TM-decorated system. Among the three metals, it is found that the Sc decorated HGY can be regarded as the potential NH3 sensor owing to its reasonable adsorption energy of -1.49eV, a large charge transfer of 0.113e, and an attainable recovery time of 3.2s at 600K. Furthermore, the stability of the Sc decorated HGY structure at ambient temperature is also validated using the Ab initio Molecular Dynamic simulations. The results of the current study mirror the probable application of 2D HGY-based gas sensors for the detection of ammonia.

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Section: Nh 3 Detection In Various Nanomaterialssupporting

confidence: 75%

Pristine and transition metal decorated holey graphyne monolayer as an ammonia sensor: insights from DFT simulations

Lakshmy¹,

Kundu²,

Kalarikkal³

et al. 2023

J. Phys. D: Appl. Phys.

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“… 46 The bond distance between the gases and the quantum dot is an important parameter that reveals details about the strength of the material and can also determine the kind of bond formation. 47 The bond lengths of the quantum dot before and after the adsorption of the gases have been evaluated and computed in Table 1 . Before adsorption of the gases on the adsorbent, it is observed that the bond length of magnesium to carbon (Mg–C) is in the range of 3.7–6.1 Å.…”

Section: Resultsmentioning

confidence: 99%

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

et al. 2023

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“…Theoretical calculations show that many Ge‐based 2D nanomaterials have the potential for gas detection and biosensors 559–564 . Yang and colleagues investigated the adsorption behavior of common gas molecules (O 2 , N 2 , CO 2 , CO, H 2 O, NO, NO 2 , and NH 3 ) on germanene using DFT 51 .…”

Section: Applications Of Ge‐based 2d Materialsmentioning

confidence: 99%

“…Theoretical calculations show that many Ge-based 2D nanomaterials have the potential for gas detection and biosensors. [559][560][561][562][563][564] Yang and colleagues investigated the adsorption behavior of common gas molecules (O 2 , N 2 , CO 2 , CO, H 2 O, NO, NO 2 , and NH 3 ) on germanene using DFT. 51 The results indicated that H 2 O, CO 2 , CO, and N 2 are physically adsorbed on germanene through vdW interactions, whereas O 2 , NO 2 , NO, and NH 3 are chemically adsorbed on germanene through strong covalent bonds (Ge O or Ge N).…”

Section: Electronic Sensorsmentioning

confidence: 99%

Germanium‐based monoelemental and binary two‐dimensional materials: Theoretical and experimental investigations and promising applications

Zhao

Feng

2022

InfoMat

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Two-dimensional (2D) materials based on group IVA elements have attracted extensive attention owing to their rich chemical structures and novel properties. This comprehensive review focuses on the phases of Ge monoelemental and binary 2D materials including germanene and its derivatives, Ge-IVA binary compounds, Ge-VA binary compounds, and Ge-VIA binary compounds.The latest progress in predictive modeling, fabrication, and fundamental and physical property modulation of their stable 2D configurations are presented.Accordingly, various interesting applications of these Ge-based 2D materials are discussed, particularly field effect transistors, photodetectors, optical devices, catalysts, energy storage devices, solar cells, thermoelectric devices, sensors, biomedical materials, and spintronic devices. Finally, this review concludes with a few perspectives and an outlook for quickly expanding the application scope Ge-based 2D materials based on recent developments.

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NH3 capture and detection by metal-decorated germanene: a DFT study

Cited by 43 publications

References 70 publications

Pristine and transition metal decorated holey graphyne monolayer as an ammonia sensor: insights from DFT simulations

Pristine and transition metal decorated holey graphyne monolayer as an ammonia sensor: insights from DFT simulations

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

Germanium‐based monoelemental and binary two‐dimensional materials: Theoretical and experimental investigations and promising applications

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NH3 capture and detection by metal-decorated germanene: a DFT study

Cited by 43 publications

References 70 publications

Pristine and transition metal decorated holey graphyne monolayer as an ammonia sensor: insights from DFT simulations

Pristine and transition metal decorated holey graphyne monolayer as an ammonia sensor: insights from DFT simulations

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

Germanium‐based monoelemental and binary two‐dimensional materials: Theoretical and experimental investigations and promising applications

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