As-Doped h-BN Monolayer: A High Sensitivity and Short Recovery Time SF6 Decomposition Gas Sensor

Long, Yunfeng; Xia, Sheng-Yuan; Guo, Liang‐Yan; Tan, Yaxiong; Huang, Zhengyong

doi:10.3390/s22134797

Cited by 13 publications

(3 citation statements)

References 35 publications

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“…Recovery time (τ) 49 is an important factor to illustrate the rate of adsorbate's desorption from the substrate. Desorption and adsorption energies are equal since the adsorbate and substrate interact with each other, then recovery time can be determined as follows:…”

Section: Resultsmentioning

confidence: 99%

Stable two-dimensional Na decorated BeN4: a potential candidate for hydrogen storage

et al. 2023

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Hydrogen, being a powerful energy carrier, possesses the ability to transform the present carbon economy to green hydrogen economy. Since wide range of resources are available for its production, reversible hydrogen storage is the prevalent challenge. Surface activation by adsorption has been reported to increase the hydrogen uptake, thus boosting the storage capacity. In this work, Sodium (Na) decorated Beryllonitrene (BeN 4 ) monolayer has been identi ed as a hydrogen storage material using rst-principles calculations. Our results reveal that Na decorated BeN 4 has ability to adsorb upto 12 H 2 molecules, leading to high gravimetric density of 4.26 wt%. The adsorption energy per H 2 (adsorbate) is moderate i.e., between 0.13 and 0.298 eV, good enough for hydrogen storage in practical applications. AIMD simulations disclose that adsorbate experiences no kinetic hinderance in desorption. Moreover, the desorption temperature of H 2 molecule on NaBeN 4 monolayer (substrate) varies from 162.5 to 382 K, con rming the reversibility of substrate and thus ensuring its potential for hydrogen storage medium. The short recovery time predicts that the substrate responds rapidly in presence of H 2 molecules, which guarantees the fast kinetics of adsorbate. Our calculations predict Na-decorated BeN 4 monolayer as an excellent candidate for reversible and high-capacity hydrogen storage material.

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Section: Resultsmentioning

confidence: 99%

Stable two-dimensional Na decorated BeN4: a potential candidate for hydrogen storage

et al. 2023

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“…Long et al showed through theoretical research that the system with As replacing N atom in BN has strong adsorption specificity, high sensitivity, and short recovery time for SO 2 F 2 gas molecules. 121 By adding a P atom to the B position, the insulating properties of original BN are transformed into semiconducting properties. F and Cl both belong to the halogen group and are effective in subdividing the band gap when replacing the B atom.…”

Section: Doping Of Graphene (G)mentioning

confidence: 99%

Characteristics and performance of layered two-dimensional materials under doping engineering

Liu,

Huang,

Qiao

et al. 2024

Phys. Chem. Chem. Phys.

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“…It can be seen that the sensitivity of SiC 2 N toward O-containing VOCs and NH 3 is high (8.17× > 10 4 ) within the normal working temperature range (300-400 K). In addition, the sensitivity of some other sensor materials reported in previous studies is summarized in Table S1 [36,[54][55][56][57][58][59][60]. The sensitivity of SiC 2 N toward O-containing VOCs and NH 3 is comparable to or higher than some well-established gas sensors such as Si-GreenP toward acetone (~10 8 at room temperature) [36], vacancy-doped black phosphorus toward CO 2 (1254%, 298 K) [56], Rh-BN toward SO 2 (4.79 × 10 7 , 298 K) [54], and so on, showing superior sensor ability.…”

Section: Sensor Explanation Of Simentioning

confidence: 99%

Si-Doped Nitrogenated Holey Graphene (C2N) as a Promising Gas Sensor for O-Containing Volatile Organic Compounds (VOCs) and Ammonia

Liu

Zhao

et al. 2023

Crystals

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Two-dimensional (2D) crystalline materials have been regarded as promising sensor materials due to their large specific surface area, high sensitivity, and low cost. In the present work, based on the density functional theory (DFT) method, the sensor performance of novel silicon (Si)-doped nitrogenated holey graphene (SiC2N) toward five typical VOCs (HCHO, CH3OH, C3H6O, C6H6, and C2HCl3) and ammonia were systematically investigated. The results demonstrated that Si doping could effectively decrease the band gap of C2N and simultaneously provide active sites for gas adsorption. Through comprehensive analyses of adsorption energies and electronic properties, the SiC2N was found to exhibit high selectivity for O-containing VOCs (HCHO, CH3OH, and C3H6O) and NH3 via a covalent bond. Moreover, after the HCHO, CH3OH, C3H6O, and NH3 adsorption, the band gap of SiC2N greatly decreases from 1.07 eV to 0.29, 0.13, 0.25, and 0.12 eV, respectively, which indicated the enhancement the conductivity and enabled the SiC2N to be a highly sensitive resistive-type sensor. In addition, the SiC2N possesses a short recovery time. For instance, the recovery time of HCHO desorbed from SiC2N is 29.2 s at room temperature. Our work anticipates a wide range of potential applications of Si-doped C2N for the detection of toxic VOCs and ammonia, and supplies a valuable reference for the development of C2N-based gas sensors.

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As-Doped h-BN Monolayer: A High Sensitivity and Short Recovery Time SF6 Decomposition Gas Sensor

Cited by 13 publications

References 35 publications

Stable two-dimensional Na decorated BeN4: a potential candidate for hydrogen storage

Stable two-dimensional Na decorated BeN4: a potential candidate for hydrogen storage

Characteristics and performance of layered two-dimensional materials under doping engineering

Si-Doped Nitrogenated Holey Graphene (C2N) as a Promising Gas Sensor for O-Containing Volatile Organic Compounds (VOCs) and Ammonia

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