Gas sensing properties of a two-dimensional graphene/h-BN multi-heterostructure toward H2O, NH3 and NO2: A first principles study

Raad, Naser Hakimi; Manavizadeh, Negin; Frank, Irmgard; Nadimi, Ebrahim

doi:10.1016/j.apsusc.2021.150454

Cited by 42 publications

(16 citation statements)

References 53 publications

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“…As sketched in Figure 6, benefiting from the moderate adsorption energy for all toxic gas molecules, the τ values of the penta-BeP 2 monolayer with CO, NH 3 , NO, and NO 2 molecule adsorption are 0.10 s, 5.19 ms, 662.39 s, and 111.82 s, respectively, at a temperature of 300 K. Additionally, τ quickly decreases with an increase in temperature, and the calculated desorption process will be completed within milliseconds at a temperature of 500 K, indicating that toxic gas molecules could be easily desorbed from the penta-BeP 2 monolayer by heating. Even NO, with a large value of τ, is still much less adsorbed than other twodimensional materials, such as the graphene/h-BN heterostructure (6.27 × 10 3 s), 45 BC 3 (4.43 × 10 5 s), 46 and the borophene/MoS 2 heterostructure (4.92 × 10 11 s). 39 With such a short τ, the calculated results show that the penta-BeP 2 monolayer is an ideal reversible sensor for detecting environmentally toxic molecules.…”

Section: Resultsmentioning

confidence: 99%

Penta-BeP₂ Monolayer: A Superior Sensor for Detecting Toxic Gases in the Air with Excellent Sensitivity, Selectivity, and Reversibility

Jiang

Zhang

et al. 2022

ACS Appl. Mater. Interfaces

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Directly and quickly detecting toxic gases in the air is urgently needed in industrial production and our daily life. However, the poor gas selectivity and low sensitivity under ambient conditions limit the development of gas sensors. In this work, we demonstrate that the penta-BeP2 monolayer is an excellent toxic gas sensor by using first-principles calculations. The calculated results show that the semiconducting penta-BeP2 monolayer can chemisorb toxic gas molecules (including CO, NH3, NO, and NO2) with distinct charge transfer (−0.182 to 1.129 e) but negligibly interact with ambient gas molecules (including H2, N2, H2O, O2, and CO2), indicating high gas selectivity for primary environmental gases. The calculated I–V curves show that the penta-BeP2 monolayer exhibits a fast response with toxic gas molecules. Upon interaction with CO, NH3, NO, and NO2 molecules at a bias voltage of 0.7 V, the currents are 10.23, 14.48, 32.10, and 129.90 times that of the pristine penta-BeP2 monolayer, respectively, which induces high sensitivity values of 9.23, 13.48, 31.10, and 128.90, respectively. Moreover, the moderate adsorption energies of all toxic gas molecules guarantee that the penta-BeP2 monolayer possesses good reversibility at room temperature with a short recovery time. Herein, all of our results indicate that the penta-BeP2 monolayer could be a superior candidate for sensing toxic gases with high selectivity, sensitivity, and reversibility.

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Section: Resultsmentioning

confidence: 99%

Penta-BeP₂ Monolayer: A Superior Sensor for Detecting Toxic Gases in the Air with Excellent Sensitivity, Selectivity, and Reversibility

Jiang

Zhang

et al. 2022

ACS Appl. Mater. Interfaces

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“…The development of boron nitride materials, such as nanotube (BNNT), two-dimensional (h-BN), nanoclusters (B 6 N 6 ), and nanocage (BN) n , as toxic gas sensors has attracted intense interest from the scientific community over the past few years, because of their potential for fast detection, high sensitivity, and low recovery time. − However, some gaseous molecules cannot be adsorbed on the BN nanocages, because of weak interaction between the nanocages surface and the molecules such as hydrogen sulfide (H 2 S), hydrogen (H 2 ), phosgene (COCl 2 ), carbon monoxide (CO), and nitric oxide (NO) . Limiting the applications of BN nanocages as sensors.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study of Cu-Modified B₁₂N₁₂ Nanocage as a Chemical Sensor for Carbon Monoxide Gas

Silva

Júnior

2022

Inorg. Chem.

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The development of efficient B12N12-based toxic gas sensors has received considerable attention from the scientific community. Thus, in this regard, quantum chemical calculations were performed using density functional theory (DFT) at the B97D/6-31G(d,p) level for all of the studied systems. Modification of copper on B12N12 results in five optimized structures, named CuB11N12 and B12N11Cu (doped structures), Cu@b66 and Cu@b64 (decorated structures), and Cu@B12N12 (encapsulated structure). The results indicate that the CO gas weakly physisorbed on the B12N12 nanocage. It was found that the gas adsorption performance of B12N12 is improved due to the introduction of the Cu atom, but the interaction between CO and B12N11Cu, Cu@B12N12, Cu@b64, and Cu@b66 nanocages is strong, limiting the applications as a sensor. Particularly, the CuB11N12 system shows moderate adsorption (E ads = −0.6 eV) and a high electronic sensitivity (ΔE gap = 81.6%) toward CO gas, compared to other modified systems. Furthermore, based on the sensor performance analysis, it was found that CuB11N12 presented low recovery time (14 ms) and high selectivity for CO detection, making it a promising fast response sensor. Finally, our results demonstrated the capability of CuB11N12 as a superior sensor material for applications involving the selective detection of CO gas.

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“…1–3 Efficiently detecting these gas molecules is significant to industry, agriculture, and public health. 4 Current gas sensors are mainly designed based on metal–oxide–semiconductor, 5 polymers, 6 nanowires, 7 nanobelts 8 and two-dimensional (2D) materials, 9–11 etc. Among them, 2D materials have become a research hotspot due to their superior flexibility, large specific surface area, excellent electronic properties, and available active sites.…”

Section: Introductionmentioning

confidence: 99%

Novel Janus MoSiGeN₄ nanosheet: adsorption behaviour and sensing performance for NO and NO₂ gas molecules

Weng

Yuan

et al. 2022

RSC Adv.

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Gas sensing properties of a two-dimensional graphene/h-BN multi-heterostructure toward H2O, NH3 and NO2: A first principles study

Cited by 42 publications

References 53 publications

Penta-BeP₂ Monolayer: A Superior Sensor for Detecting Toxic Gases in the Air with Excellent Sensitivity, Selectivity, and Reversibility

Penta-BeP₂ Monolayer: A Superior Sensor for Detecting Toxic Gases in the Air with Excellent Sensitivity, Selectivity, and Reversibility

Density Functional Theory Study of Cu-Modified B₁₂N₁₂ Nanocage as a Chemical Sensor for Carbon Monoxide Gas

Novel Janus MoSiGeN₄ nanosheet: adsorption behaviour and sensing performance for NO and NO₂ gas molecules

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Gas sensing properties of a two-dimensional graphene/h-BN multi-heterostructure toward H2O, NH3 and NO2: A first principles study

Cited by 42 publications

References 53 publications

Penta-BeP2 Monolayer: A Superior Sensor for Detecting Toxic Gases in the Air with Excellent Sensitivity, Selectivity, and Reversibility

Penta-BeP2 Monolayer: A Superior Sensor for Detecting Toxic Gases in the Air with Excellent Sensitivity, Selectivity, and Reversibility

Density Functional Theory Study of Cu-Modified B12N12 Nanocage as a Chemical Sensor for Carbon Monoxide Gas

Novel Janus MoSiGeN4 nanosheet: adsorption behaviour and sensing performance for NO and NO2 gas molecules

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About

Penta-BeP₂ Monolayer: A Superior Sensor for Detecting Toxic Gases in the Air with Excellent Sensitivity, Selectivity, and Reversibility

Penta-BeP₂ Monolayer: A Superior Sensor for Detecting Toxic Gases in the Air with Excellent Sensitivity, Selectivity, and Reversibility

Density Functional Theory Study of Cu-Modified B₁₂N₁₂ Nanocage as a Chemical Sensor for Carbon Monoxide Gas

Novel Janus MoSiGeN₄ nanosheet: adsorption behaviour and sensing performance for NO and NO₂ gas molecules