Density Functional Theoretical Method for Modelling Cobalt‐Doped g‐C3N4 Sensor for Detecting Acetone, Ethanol, and Aniline — Cancer Biomarkers DOI

Sneha Mohanan K,

Dhilshada. V. N,

Mausumi Chattopadhyaya

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(15)

Published: April 1, 2025

Abstract Using DFT calculations, we investigated the sensitivity of lung cancer biomarkers, such as acetone, ethanol, and aniline — on pristine Cobalt (Co)‐doped g‐C 3 N 4 systems. The adsorption energy calculations reveal that these biomarkers undergo chemisorption , resulting in long recovery times, which restricts suitability a sensor. Alternatively, band gap Co‐g‐C (0.98 eV) is lower than (1.33 eV), increases conductivity (5.11 × 10⁻⁹ S/m) compared to (5.714 10⁻¹ 2 – suggesting obvious selective toward biomarkers. Our results indicate acetone adsorbs surface via process, undergoes physisorption, ethanol exhibits an intermediate behavior. Recovery time analysis revealed (0.09 s) (3.64 can be recovered quickly at 398 K, further accelerates under UV irradiation 298 K. These predict, superior sensor for biomarker due its physisorption behavior, time, higher conductivity, significant change work function. state‐of‐the‐art promising reusable detecting exhaled breath hitherto unknown date.

Language: Английский

Density Functional Theoretical Method for Modelling Cobalt‐Doped g‐C3N4 Sensor for Detecting Acetone, Ethanol, and Aniline — Cancer Biomarkers DOI

Sneha Mohanan K,

Dhilshada. V. N,

Mausumi Chattopadhyaya

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(15)

Published: April 1, 2025

Abstract Using DFT calculations, we investigated the sensitivity of lung cancer biomarkers, such as acetone, ethanol, and aniline — on pristine Cobalt (Co)‐doped g‐C 3 N 4 systems. The adsorption energy calculations reveal that these biomarkers undergo chemisorption , resulting in long recovery times, which restricts suitability a sensor. Alternatively, band gap Co‐g‐C (0.98 eV) is lower than (1.33 eV), increases conductivity (5.11 × 10⁻⁹ S/m) compared to (5.714 10⁻¹ 2 – suggesting obvious selective toward biomarkers. Our results indicate acetone adsorbs surface via process, undergoes physisorption, ethanol exhibits an intermediate behavior. Recovery time analysis revealed (0.09 s) (3.64 can be recovered quickly at 398 K, further accelerates under UV irradiation 298 K. These predict, superior sensor for biomarker due its physisorption behavior, time, higher conductivity, significant change work function. state‐of‐the‐art promising reusable detecting exhaled breath hitherto unknown date.

Language: Английский

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