Adsorption study of pristine and manganese doped graphene nanoribbon for effective methane gas sensing- A DFT study

R, Jyoti; Kashyap, Rajiv; Chauhan, Moondeep; Choudhary, B.C.; Kumar, Anil; Sharma, Ramesh K.

doi:10.1016/j.physb.2022.414212

Cited by 4 publications

(3 citation statements)

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“…Atomistic ToolKit/Virtual NanoLab based on density functional theory calculation has been used to develop AGNR based gas-sensitive materials. AGNR is passivated with hydrogen atom and doped with Mn to improve the sensing capability [23]. The AGNR has been chosen for this study because of its adjustable band gap and great option for a gas sensor [24].…”

Section: Introductionmentioning

confidence: 99%

A DFT modulated analysis of manganese doped graphene nanoribbons as a potential material for sensing of highly toxic gases CO, PH₃ and SbH₃

Chauhan

Kashyap

et al. 2023

Phys. Scr.

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A theoretical DFT study has been carried out to explore the interaction of highly toxic gases carbon monoxide (CO), phosphine (PH3) and stibine (SbH3) with pristine (AGNR) and manganese (Mn) doped armchair graphene nanoribbon (AGNR-Mn). The adsorption behaviour of these gases has been analysed by calculating the binding distance, adsorption energy (Eads), band structure, density of state spectrum, and current-voltage characteristics. In the case of AGNR, the highest Eads = -0.19 eV has been observed for the CO gas. The Mn doping leads to the high stability and substantial improvement in adsorption performance due to covalent interaction with gas molecules. The enhancement in adsorption energy by 19, 26 and 23 times for CO, PH3 and SbH3 respectively has been observed using AGNR-Mn instead of AGNR. The adsorption of these gases shows a considerable enhancement in the DOS around Fermi level. Furthermore, using I-V characteristics, the response of all these gases are observed and it has been found that the response of PH3 and SbH3 gas to AGNR-Mn are 48% and 45% respectively. These findings indicate that the AGNR-Mn system can be explored as a highly sensitive material for potential gas sensing of PH3 and SbH3.

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Section: Introductionmentioning

confidence: 99%

A DFT modulated analysis of manganese doped graphene nanoribbons as a potential material for sensing of highly toxic gases CO, PH₃ and SbH₃

Chauhan

Kashyap

et al. 2023

Phys. Scr.

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“…Initially, Ahmed et al [8] undertook an adsorption study of methane (NH3) contaminants on monolayer ArGNR but neglected the approach of the selection of dopants for gas adsorption. Likewise, Jyoti et al [9] investigated the adsorption of manganese-doped GNR for CH4 molecules yet omitted the influence of bilayer ArGNR. Moreover, Kheirabadi et al [10] neglected the influence of dopants while observing incredibly low chemisorption for CO, O2, and CO2 on bilayer ArGNR.…”

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“…Furthermore, Qichao et al [12] performed an adsorption analysis of NO2 molecules on Ag-doped graphene but ignored the concept of critical temperature (TC). Based on the state-of-the-art research [8][9][10][11][12], the notion of TC with respect to Graham's Law of diffusion had not been subjected to an experimental investigation of Eads yet. Moreover, a detailed comparison of Eads between monolayer and bilayer with the consecutive effect of doping has not been performed so far.…”

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Impact of Specific PM_2.5 Contaminant on Monolayer/Bilayer ArGNR

Solanki,

Verma,

Paltani

et al. 2023

IEEE Open J. Nanotechnol.

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Elevated Particular Matter (PM2.5) may increase the risk of acquiring hazardous health implications, and hence highperformance monitoring of minuscule contaminants might protect people's health. The adsorption behaviour of specific PM2.5 contaminants on doped/undoped monolayer/bilayer armchair graphene nanoribbon (ArGNR) is analyzed using a hydrogenpassivated layer. By using the first-principles density functional theory (DFT), the influence of doping on the ArGNR substrate is carefully examined. Due to the fragile surface atoms, monolayer ArGNR exhibits roughly twice the adsorption energy compared to the bilayer configuration. However, the specific PM2.5 contaminants, the CH4, NH3, and NO2 molecules demonstrate chemisorption of -2 eV ,-2.95 eV, and -4 eV, with extremely less bandgap variation of -65% to -70% and -100% and a gigantic amount of charge transfer of +0.153 eV, +0.156 eV and +0.010 eV, and the DOS peaks at B site are  110 eV,  65 eV,  80 eV, and at the P site are  130 eV,  300 eV and  80 eV on boron-phosphorus (BP) co-doped monolayer ArGNR, for CH4, NH3, and NO2, respectively.

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Theoretical insights into the adsorption and gas sensing performance of Fe/Cu-adsorbed graphene

Nguyen,

Ho,

Trung

2024

Phys. Chem. Chem. Phys.

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Adsorption study of pristine and manganese doped graphene nanoribbon for effective methane gas sensing- A DFT study

Cited by 4 publications

References 33 publications

A DFT modulated analysis of manganese doped graphene nanoribbons as a potential material for sensing of highly toxic gases CO, PH₃ and SbH₃

A DFT modulated analysis of manganese doped graphene nanoribbons as a potential material for sensing of highly toxic gases CO, PH₃ and SbH₃

Impact of Specific PM_2.5 Contaminant on Monolayer/Bilayer ArGNR

Theoretical insights into the adsorption and gas sensing performance of Fe/Cu-adsorbed graphene

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Adsorption study of pristine and manganese doped graphene nanoribbon for effective methane gas sensing- A DFT study

Cited by 4 publications

References 33 publications

A DFT modulated analysis of manganese doped graphene nanoribbons as a potential material for sensing of highly toxic gases CO, PH3 and SbH3

A DFT modulated analysis of manganese doped graphene nanoribbons as a potential material for sensing of highly toxic gases CO, PH3 and SbH3

Impact of Specific PM2.5 Contaminant on Monolayer/Bilayer ArGNR

Theoretical insights into the adsorption and gas sensing performance of Fe/Cu-adsorbed graphene

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Product

Resources

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A DFT modulated analysis of manganese doped graphene nanoribbons as a potential material for sensing of highly toxic gases CO, PH₃ and SbH₃

A DFT modulated analysis of manganese doped graphene nanoribbons as a potential material for sensing of highly toxic gases CO, PH₃ and SbH₃

Impact of Specific PM_2.5 Contaminant on Monolayer/Bilayer ArGNR