Exploring the sensing potential of Fe-decorated h-BN toward harmful gases: a DFT study

Khan, Muhammad Isa; Akber, Muhammad Imtiaz; Gul, Muhammad; ul ain, Noor; Iqbal, Tahir; Alarfaji, Saleh S.; Mahmood, Abid

doi:10.1039/d3ra08013g

Cited by 12 publications

(2 citation statements)

References 64 publications

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“…The sensitivity of a gas sensor can be calculated from the following relation , where σ NF and σ NF+gas represent the conductivities of the pristine NF and the gas-adsorbed NF, respectively.…”

Section: Resultsmentioning

confidence: 99%

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Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications

Ahmed,

Roy,

Roman

et al. 2024

Langmuir

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This study focuses on the geometrical, electronic, and optical properties of the γ-graphyne-like novel γ-SiC nanoflake of the γ-silicon carbide (SiC) monolayer using density functional theory calculations. γ-SiC was revealed to be a stable semiconducting nanoflake confirmed by a negative cohesive energy, real vibrational frequencies, and a 1.749 eV energy gap. The adsorption of COCl 2 , HCN, PH 3 , AsH 3 , CNCl, and C 2 N 2 toxic gases on the γ-SiC nanoflake is also studied, which revealed an attractive gas−nanoflake interaction with the adsorption energy ranging from −0.21 to −0.38 eV. The adsorption results in a significant charge transfer between gas−adsorbent complexes. A significant variation in the energy gap and electrical conductivity was observed due to gas adsorption. γ-SiC showed maximum sensitivity at room temperature for CNCl gas. The entire process of adsorption is exothermic and thermodynamically stable. γ-SiC showed a high absorption coefficient over 10 4 orders with a significant variation in the absorption peak intensity and blue peak shifting. According to the quantum theory and reduced density gradient analysis, all of the gases are physisorbed on the γ-SiC nanoflake due to van der Waals interactions. The obtained results signify the usability of γ-SiC as a potential toxic gas sensor.

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Section: Resultsmentioning

confidence: 99%

“…Sensitivity Analysis. The sensitivity of a gas sensor can be calculated from the following relation 79…”

Section: = (mentioning

confidence: 99%

Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications

Ahmed,

Roy,

Roman

et al. 2024

Langmuir

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Impact of N‐Doping on MoSe₂ Monolayer for PH₃, C₂N_2, and HN₃ Gas Sensing: A DFT Study

Khatun,

Rocky,

Roman

et al. 2024

ChemistryOpen

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In this research, the different characteristics of MoSe2 and N‐doped MoSe2 monolayers were studied using density functional theory calculations. The negative cohesive energy (−5.216 eV for MoSe2 and −5.333 eV for N‐MoSe2) verified their energetical stability. The variation of structural, electronic, and optical properties of MoSe2 and N‐MoSe2 via adsorption of PH3, C2N2, and HN3 gases are studied. The N‐doping results in a stronger adsorbent‐gas interaction, resulting in maximum adsorption energy of −0.036, −0.033, and −0.198 eV for the selected gases. The MoSe2 and N‐MoSe2 monolayers showed a direct band gap of 1.48 eV and 1.09 eV, respectively. However, upon interaction with the gases, a notable shift in the band gap of both adsorbents is observed. N‐MoSe2 showed semiconductor‐to‐conductor transition via C2N2 and HN3 adsorption. The sensitivity of MoSe2 for the selected gases has improved remarkably via N‐doping. Also, HN3 gas can be easily detected by the N‐MoSe2 monolayer due to the greater changes in work function (0.45 eV). The absorption coefficient of both adsorbents is over 105 cm−1 order in the UV region, which suffers a mild peak shifting due to gas adsorption. This study suggests that N‐MoSe2 can be a potential candidate for selected gas sensing.

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Adsorption performance of harmful gas molecules over copper decorated aluminene: a DFT study

Hassan,

Ibrahim,

Majid

et al. 2024

Adsorption

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Exploring the sensing potential of Fe-decorated h-BN toward harmful gases: a DFT study

Abstract: Gas sensing technology has a broad impact on society, ranging from environmental and industrial safety to healthcare and everyday applications, contributing to a safer, healthier, and more sustainable world.

Cited by 12 publications

References 64 publications

Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications

Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications

Impact of N‐Doping on MoSe₂ Monolayer for PH₃, C₂N_2, and HN₃ Gas Sensing: A DFT Study

Adsorption performance of harmful gas molecules over copper decorated aluminene: a DFT study

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Exploring the sensing potential of Fe-decorated h-BN toward harmful gases: a DFT study

Abstract: Gas sensing technology has a broad impact on society, ranging from environmental and industrial safety to healthcare and everyday applications, contributing to a safer, healthier, and more sustainable world.

Cited by 12 publications

References 64 publications

Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications

Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications

Impact of N‐Doping on MoSe2 Monolayer for PH3, C2N2, and HN3 Gas Sensing: A DFT Study

Adsorption performance of harmful gas molecules over copper decorated aluminene: a DFT study

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Product

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Impact of N‐Doping on MoSe₂ Monolayer for PH₃, C₂N_2, and HN₃ Gas Sensing: A DFT Study