The M12N12(M  =  Al, Ga) clusters as potential sensors for NO, NO2and HCN detection

Cui, Hong‐Ling; Yong, Yongliang; Jiang, Huai; Yang, Liangwei; Wang, Shihao; Zhang, Gaojian; GUO, Mei; Xiao-hong, LI

doi:10.1088/2053-1591/aa56a9

Cited by 20 publications

(16 citation statements)

References 47 publications

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“…The pure PL-GaN sheet is non-magnetic. The adsorption of NO (or NO 2 ) molecule introduces spin polarization in the PL-GaN sheet, which has a magnetic moment of about 1 m B , indicating that magnetic properties of the PL-GaN sheet is changed obviously due to the adsorption of NO (or NO 2 ) molecule, which is similar to the cases of NO (or NO 2 ) on Ga 12 N 12 nanocluster 16 and nanowires. 17 However, the net spin polarization of the PL-GaN sheet is not modied due to the adsorption of other molecules.…”

Section: à22mentioning

confidence: 84%

“…34 The accuracy of the GGA-PBE and DNP combination to be used in investigations of the structural and electronic properties of (gases adsorption on) GaN systems has been demonstrated. 16,17,[35][36][37] 3. Results and discussion…”

Section: Methodsmentioning

confidence: 99%

“…2 Table 1 The calculated adsorption energy (E ads ), charge transfer, adsorption distances (D) between the adsorbed molecule and the PL-GaN sheet, the band energy gap (E g ), the electrical conductivity (s, which is calculated by using sfexp ÀE g 2kT ), and the recovery time (Re) for the most stable configurations of each molecule adsorption on the PL-GaN sheet molecule is chemically adsorbed on the GaN nanotube surface with apparent E ads of À0.99 eV and an adsorbate distance of 1.94Å. Likewise, the adsorption behavior of NO 2 molecule on GaN nanocluster 16 and nanowires 17 is chemisorption with obvious E ads and strong charge transfer. However, the adsorption of NO 2 molecule on the PL-GaN sheet results in E ads of À0.493 eV, and the charge transfer between the molecule and sheet is only 0.081e.…”

Section: The Adsorption Of Molecular Gases On the Pl-gan Sheetmentioning

confidence: 99%

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Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

et al. 2017

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aMotivated by the recent realization of two-dimensional (2D) nanomaterials as gas sensors, we have investigated the adsorption of gas molecules (SO 2 , NO 2 , HCN, NH 3 , H 2 S, CO, NO, O 2 , H 2 , CO 2 , and H 2 O) on the graphitic GaN sheet (PL-GaN) using density functional theory calculations. It is found that among these gases, only SO 2 and NH 3 gas molecules are chemisorbed on the PL-GaN sheet with apparent charge transfer and reasonable adsorption energies. The electronic properties (especially the electric conductivity) of the PL-GaN sheet showed dramatic changes after the adsorption of NH 3 and SO 2 molecules. However, the strong adsorption of SO 2 on the PL-GaN sheet makes desorption difficult, which precludes its application to SO 2 sensors. Therefore, the PL-GaN sheet should be a highly sensitive and selective NH 3 sensor with short recovery time. Furthermore, the adsorption of NO (or NO 2 ) molecules introduces spin polarization in the PL-GaN sheet with a magnetic moment of about 1 m B , indicating that magnetic properties of the PL-GaN sheet are changed obviously. Based on the change of magnetic properties of the PL-GaN sheet before and after molecule adsorption, the PL-GaN sheet could be used as a highly selective magnetic gas sensor for NO and NO 2 detection.

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Section: à22mentioning

confidence: 84%

Section: Methodsmentioning

confidence: 99%

Section: The Adsorption Of Molecular Gases On the Pl-gan Sheetmentioning

confidence: 99%

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Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

et al. 2017

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“…51 The reliability and accuracy of our methods used here for investigating the structures and electronic properties of GaN systems with gases adsorption have been confirmed by previous studies. 26,32,52−54…”

Section: Calculation Methods and Modelmentioning

confidence: 99%

Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO₂ Detection: A First-Principle Study

Yong

Cui

et al. 2017

ACS Omega

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Properties of gas molecules (NO, NH 3 , and NO 2 ) adsorbed on two-dimensional GaN with a tetragonal structure (T-GaN) are studied using first-principles methods. Adsorption energy, adsorption distance, Hirshfeld charge, electronic properties, electric conductivity, and recovery time are calculated. It is found that these three molecules are all chemisorbed on the T-GaN with reasonable adsorption energies and apparent charge transfer. The electronic properties of the T-GaN present dramatic changes after the adsorption of NO 2 and NO molecules, especially its electric conductivity, but NH 3 molecule hardly changes the electronic properties of the T-GaN. Furthermore, the recovery time of the T-GaN sensor at T = 300 K is estimated to be quite short for NO 2 and NO but very long for NH 3 . Moreover, the magnetic properties of the T-GaN are changed obviously due to the adsorption of NO (or NO 2 ) molecule. Therefore, we suggest that the T-GaN can be a prominent candidate for application as NO 2 and NO molecule sensors.

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“…S2 of Supplementary Information). Furthermore, the adsorption of the NO molecule results in a magnetic moment of approximately 1 μB, which is similar to the adsorp-tion of NO on other nonmagnetic clusters [5,[12][13][14]. The HOMO-LUMO Table 2 Calculated adsorption energy (Eads), charge transfer from the Si12Au20 cluster to molecules (ET), the shortest distances between the Si12Au20 cluster and molecules (D), and the HOMO-LUMO gap (Eg) for the configurations of CH4, CO2, H2, N2, H2O and O2 adsorption on the Si12Au20 cluster.…”

Section: Systemmentioning

confidence: 65%

Hydrogenated Si12Au20 cluster as a molecular sensor with high performance for NH3 and NO detection: A first-principle study

Yong

Zhou

et al. 2019

Journal of Molecular Liquids

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Using density functional theory (DFT) calculations, we investigated the adsorption of NH3, NO, CH4, CO2, H2, N2, H2O, and O2 molecules on the (hydrogenated) Si12Au20 cluster with the aim of finding a promising molecular sensor for NH3 and NO detection. The Si12Au20 cluster could be a disposable molecular sensor for NH3 and NO because of its long recovery time (over 3 h). To improve the recovery time, we considered the hydrogenation of Si atoms in the Si12Au20 cluster to reduce the strength of the adsorption of NH3 and NO. The vibrational frequency analysis, molecular dynamics simulations and electronic properties show that the H12Si12Au20 (HSA) structure is highly stable. NH3 and NO are chemisorbed on HSA with moderate adsorption energies and evident charge transfer , while the other molecules are all physiosorbed on HSA. Our results show that the electrical conductivities of HSA will change dramatically due to the adsorption of NH3 and NO molecules. The recovery time of HSA is predicted to be very short at 300 K. To have a comprehensive comparison with the above results, we also considered different coverages of NO or NH3 molecules adsorbed on HSA, and the adsorption of NO and NH3 on the Au32 and Si32 clusters. We found that Au32 and Si32 clusters are not suitable for NO and NH3 detection. We predict that HSA should be a promising gas sensor with high performance for NH3 and NO detection at low coverage for future experimental validation.

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The M₁₂N₁₂(M = Al, Ga) clusters as potential sensors for NO, NO₂and HCN detection

Cited by 20 publications

References 47 publications

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO₂ Detection: A First-Principle Study

Hydrogenated Si12Au20 cluster as a molecular sensor with high performance for NH3 and NO detection: A first-principle study

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The M12N12(M = Al, Ga) clusters as potential sensors for NO, NO2and HCN detection

Cited by 20 publications

References 47 publications

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO2 Detection: A First-Principle Study

Hydrogenated Si12Au20 cluster as a molecular sensor with high performance for NH3 and NO detection: A first-principle study

Contact Info

Product

Resources

About

The M₁₂N₁₂(M = Al, Ga) clusters as potential sensors for NO, NO₂and HCN detection

Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO₂ Detection: A First-Principle Study