Transition-metal single atom catalyst embedded in C2N for toxic-gas reduction reaction and selective gas-sensing application: Atomic-scale study

Khan, Saba Urooge; Wasfi, Asma; Mushtaq, Muhammad; Awwad, Falah; Tit, Nacir

doi:10.1016/j.apsusc.2022.154037

Cited by 19 publications

(10 citation statements)

References 65 publications

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“…The adsorption behaviors, electronic transport performances and desorption time are investigated in detail. These calculated results indicate [23] NH 3 À 2.35 10000 nA at a bias voltage of 2.0 V 5.72 × 10 27 Fe-C 2 N [26] NO 2 À 2.83 12500 nA at a bias voltage of 0.4 V 2.60 × 10 35…”

Section: Discussionmentioning

confidence: 79%

“…The summary and comparisons of the adsorption energy, response current and desorption time at room temperature on the reported transition metal-doped 2D materials are shown in Table 2. Although the response current of Cu-MoSi 2 N 4 is lower than that of other transition metal-doped 2D materials, such as Al-BP [23] (10000 nA at a bias voltage of 2.0 V), Fe-C 2 N [26] (12500 nA at a bias voltage of 0.4 V), Pt-phosphoene [27] (1600 nA at a bias voltage of 2.0 V) and Pd-BC 6 N [28] (17000 nA at a bias voltage of 2.0 V), the moderate adsorption energy (À 0.55 eV) and desorption time (2.36 × 10 À 3 s) at room temperature make the gas sensing performance of Cu-MoSi 2 N 4 comparable to the other gas sensors.…”

Section: Desorption Properties Of Cu-mosi 2 N 4 Monolayermentioning

confidence: 88%

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Cu‐Doped MoSi₂N₄ Monolayer as a Potential NH₃ Sensor

Linghu

Tong

2023

ChemPhysChem

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Cu doped MoSi 2 N 4 monolayer (Cu-MoSi 2 N 4 ) was firstly proposed to analyze adsorption performances of common gas molecules including O 2 , N 2 , CO, NO, NO 2 , CO 2 , SO 2 , H 2 O, NH 3 and CH 4 via density functional theory (DFT) combining with non-equilibrium Green's function (NEGF). The electronic transport calculations indicate that Cu-MoSi 2 N 4 monolayer has high sensitivity for CO, NO, NO 2 and NH 3 molecules. However, only NH 3 molecule adsorbs on the Cu-MoSi 2 N 4 monolayer with moderate strength (À 0.55 eV) and desorbs at room temperature (2.36 × 10 À 3 s). Thus, Cu-MoSi 2 N 4 monolayer is demonstrated as a potential NH 3 sensor.

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Section: Discussionmentioning

confidence: 79%

Section: Desorption Properties Of Cu-mosi 2 N 4 Monolayermentioning

confidence: 88%

Cu‐Doped MoSi₂N₄ Monolayer as a Potential NH₃ Sensor

Linghu

Tong

2023

ChemPhysChem

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“…Carbon nanotubes (CNT) [31], graphene nanosheets and nanoribbons [32,33], PdAs 2 monolayers [34], MoO 3 monolayers [35], C 2 N monolayers [36,37] etc have been theoretically proven to be excellent H 2 S detectors. Recently, the H 2 S sensing mechanism of double transition metal dichalcogenide carbide Mxenes M 2 Ti 2 C 2 T x (M=Mo, Cr; T x =O, S, H) were reported by Vovusha et al [38].…”

Section: Introductionmentioning

confidence: 99%

Influence of Be vacancy on 2D BeN₄ single-layer for enhanced H₂S sensing: prediction from first-principles simulations

Lakshmy,

Banerjee,

Sanyal

et al. 2024

J. Phys. D: Appl. Phys.

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A notable surge in research interest directed towards the exploration and development of two-dimensional (2D) materials, specifically in the realm of advancing nano-devices, with a special focus on applications in gas detection, has been observed. Among these materials, the spotlight has fallen on a newly synthesized single-layered Dirac Semimetal, known as BeN4, which holds great promise as a potential candidate for an efficient gas sensor. The current investigation uses first-principles calculations to examine the H2S detection capability of pristine and point-defect-tempted BeN4 single-layers. The H2S molecule has been observed to be weakly adsorbed on pure BeN4 through weak Van der Waals (vdW) interaction exhibiting very low adsorption energy of -0.0726 eV and insignificant charge transport. The impact of the Be vacancy point defect in BeN4 was the surge in H2S adsorption energy to -0.582 eV, manifested by enhanced charge transmission (0.02e) from the H2S molecule to the BeN4 with Be defects. The reasonable physical steadiness and modest recovery time (6 ms) at ambient conditions indicate the possibility of Be point-defected BeN4 being a contender as a sensor material for designing and developing a robust H2S gas sensor. In addition, the sensor exhibited a selective response towards the H2S gas molecules. Our findings will provide a reference line for the fabrication of innovative H2S detectors, showcasing the practical implications of the observed enhancements in H2S adsorption energy and charge transmission in Be point-defected BeN4 structures.

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“…These materials are semiconducting and possess exceptional properties for a wide range of applications, including photocatalysis, gas sensing, optoelectronics, and biomedical applications. [25][26][27][28][29][30][31] Moreover, C x N y provides a large specific surface area than other multiple adsorption sites for catalysis. Doping method is employed in diverse gas detection applications.…”

Section: Introductionmentioning

confidence: 99%

Efficient degradation of formaldehyde based on DFT-screened metal-doped C₃N₆ monolayer photocatalysts: performance evaluation and mechanistic insights

Chen,

Wang,

Wang

et al. 2023

Phys. Chem. Chem. Phys.

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Transition-metal single atom catalyst embedded in C2N for toxic-gas reduction reaction and selective gas-sensing application: Atomic-scale study

Cited by 19 publications

References 65 publications

Cu‐Doped MoSi₂N₄ Monolayer as a Potential NH₃ Sensor

Cu‐Doped MoSi₂N₄ Monolayer as a Potential NH₃ Sensor

Influence of Be vacancy on 2D BeN₄ single-layer for enhanced H₂S sensing: prediction from first-principles simulations

Efficient degradation of formaldehyde based on DFT-screened metal-doped C₃N₆ monolayer photocatalysts: performance evaluation and mechanistic insights

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Transition-metal single atom catalyst embedded in C2N for toxic-gas reduction reaction and selective gas-sensing application: Atomic-scale study

Cited by 19 publications

References 65 publications

Cu‐Doped MoSi2N4 Monolayer as a Potential NH3 Sensor

Cu‐Doped MoSi2N4 Monolayer as a Potential NH3 Sensor

Influence of Be vacancy on 2D BeN4 single-layer for enhanced H2S sensing: prediction from first-principles simulations

Efficient degradation of formaldehyde based on DFT-screened metal-doped C3N6 monolayer photocatalysts: performance evaluation and mechanistic insights

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Cu‐Doped MoSi₂N₄ Monolayer as a Potential NH₃ Sensor

Cu‐Doped MoSi₂N₄ Monolayer as a Potential NH₃ Sensor

Influence of Be vacancy on 2D BeN₄ single-layer for enhanced H₂S sensing: prediction from first-principles simulations

Efficient degradation of formaldehyde based on DFT-screened metal-doped C₃N₆ monolayer photocatalysts: performance evaluation and mechanistic insights