A Cr<sub>2</sub>O<sub>3</sub>-doped graphene sensor for early diagnosis of liver cirrhosis: a first-principles study

Bhateja, Yuvam; Ghosh, Rajesh; Šponer, Jiřı́; Majumdar, Saikat; Cassone, Giuseppe

doi:10.1039/d2cp01793h

Cited by 2 publications

(1 citation statement)

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“…Due to the acceptor behaviour of the system, the fermi level was raised considerably and got closer to the conduction band, revealing a positive Moss-Burstein shift which confirms the interaction mechanism. 40 The work function(ɸ) is the minimum energy required to remove an electron from the fermi level to the vacuum level, mathematically it is calculated using the formula, ɸ = E vac −E F . E vac is the energy of the vacuum level and E F is the fermi level.…”

Section: Adsorption Behaviourmentioning

confidence: 99%

DFT Calculations on Defect Induced and Doped ASiNR for Sensing the COPD Breath Biomarker

Ramasamy,

A.,

Rajalakshmi Mohan Raj

et al. 2024

ECS J. Solid State Sci. Technol.

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COPD is a respiratory disease with a high mortality rate worldwide. The major cause of death in COPD patients is due to late diagnosis. Early detection of COPD is crucial for significantly reducing the risk of death but is challenging to attain. A distinguished way to early diagnosis is by using the nanosensor for sensing the COPD breath biomarkers. For the first time, we report an armchair silicene nanoribbon (ASiNR) as a promising sensing material for the diagnosis of hexanal a COPD breath biomarker. In this present study, the density functional theory (DFT) with Grimme D2 corrected approach was incorporated to observe the ground state electronic properties and adsorption mechanism of hexanal on the pristine, defect induced (D) and B-, C-, and N-doped ASiNR systems. N-ASiNR systems show the highest adsorption energy value among previously reported works due to the presence of strong covalent interaction, and it does not show recovery at room temperature. The B-ASiNR system with higher charge transfer exhibits large work function change with the fastest recovery at room temperature in 1.81 s. Our results confirms B-doped ASiNR system acts as an efficient reusable work function-based sensor for the early diagnosis of COPD at room temperature.

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Section: Adsorption Behaviourmentioning

confidence: 99%

DFT Calculations on Defect Induced and Doped ASiNR for Sensing the COPD Breath Biomarker

Ramasamy,

A.,

Rajalakshmi Mohan Raj

et al. 2024

ECS J. Solid State Sci. Technol.

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High-Performance Supercapacitors Using Compact Carbon Hydrogels Derived from Polybenzoxazine

Asrafali,

Periyasamy,

Lee

2024

Gels

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Polybenzoxazine (PBz) aerogels hold immense potential, but their conventional production methods raise environmental and safety concerns. This research addresses this gap by proposing an eco-friendly approach for synthesizing high-performance carbon derived from polybenzoxazine. The key innovation lies in using eugenol, ethylene diamine, and formaldehyde to create a polybenzoxazine precursor. This eliminates hazardous solvents by employing the safer dimethyl sulfoxide. An acidic catalyst plays a crucial role, not only in influencing the microstructure but also in strengthening the material’s backbone by promoting inter-chain connections. Notably, this method allows for ambient pressure drying, further enhancing its sustainability. The polybenzoxazine acts as a precursor to produce two different carbon materials. The carbon material produced from the calcination of PBz is denoted as PBZC, and the carbon material produced from the gelation and calcination of PBz is denoted as PBZGC. The structural characterization of these carbon materials was analyzed through different techniques, such as XRD, Raman, XPS, and BET analyses. BET analysis showed increased surface of 843 m2 g−1 for the carbon derived from the gelation method (PBZGC). The electrochemical studies of PBZC and PBZGC imply that a well-defined morphology, along with suitable porosity, paves the way for increased conductivity of the materials when used as electrodes for supercapacitors. This research paves the way for utilizing heteroatom-doped, polybenzoxazine aerogel-derived carbon as a sustainable and high-performing alternative to traditional carbon materials in energy storage devices.

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A Cr₂O₃-doped graphene sensor for early diagnosis of liver cirrhosis: a first-principles study

Abstract: Liver cirrhosis is among the leading causes of death worldwide. Because of its asymptomatic evolution, timely diagnosis of liver cirrhosis via non-invasive techniques are currently seek for. Among the diagnostic...

Cited by 2 publications

References 83 publications

DFT Calculations on Defect Induced and Doped ASiNR for Sensing the COPD Breath Biomarker

DFT Calculations on Defect Induced and Doped ASiNR for Sensing the COPD Breath Biomarker

High-Performance Supercapacitors Using Compact Carbon Hydrogels Derived from Polybenzoxazine

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A Cr2O3-doped graphene sensor for early diagnosis of liver cirrhosis: a first-principles study

Abstract: Liver cirrhosis is among the leading causes of death worldwide. Because of its asymptomatic evolution, timely diagnosis of liver cirrhosis via non-invasive techniques are currently seek for. Among the diagnostic...

Cited by 2 publications

References 83 publications

DFT Calculations on Defect Induced and Doped ASiNR for Sensing the COPD Breath Biomarker

DFT Calculations on Defect Induced and Doped ASiNR for Sensing the COPD Breath Biomarker

High-Performance Supercapacitors Using Compact Carbon Hydrogels Derived from Polybenzoxazine

Contact Info

Product

Resources

About

A Cr₂O₃-doped graphene sensor for early diagnosis of liver cirrhosis: a first-principles study