Unveiling the Reactivity of Oxygen and Ozone on C2N Monolayer DOI Creative Commons
Soumendra Kumar Das, Lokanath Patra, Prasanjit Samal

et al.

physica status solidi (RRL) - Rapid Research Letters, Journal Year: 2024, Volume and Issue: 18(12)

Published: Aug. 22, 2024

Understanding the interaction of various environmental oxidizing agents is important in determining physical and chemical properties 2D materials. Its impact holds great significance for practical application these materials nanoscale devices functioning under ambient conditions. This study delves into influence O 2 3 exposure on structural electronic characteristics C N monolayer, focusing kinetics adsorption dissociation reactions. Employing first‐principles density‐functional theory calculations alongside climbing image nudged elastic band calculations, it observed that monolayer exhibits resistance to ozonation, evidenced by energy barriers 0.56 eV. These processes are accompanied formation COC groups. Furthermore, mechanism involves charge transfers from molecules. Notably, dissociated configurations demonstrate higher bandgaps compared pristine attributed robust CO hybridization. findings suggest robustness monolayers against oxygen/ozone exposures, ensuring stability incorporating

Language: Английский

Navigating the Evolution of Carbon Nitride Research: Integrating Machine Learning into Conventional Approaches DOI

Deep Mondal,

Sujoy Datta, Debnarayan Jana

et al.

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Carbon nitride research has reached a promising point in today's endeavours with diverse applications including photocatalysis, energy storage, and sensing due to their unique electronic structural properties. Recent advances machine learning (ML) have opened new avenues for exploring optimizing the potential of these materials. This study presents comprehensive review integration ML techniques carbon an introduction CN classifications recent advancements. We discuss methodologies employed, such as supervised learning, unsupervised reinforcement predicting material properties, synthesis conditions, enhancing performance metrics. Key findings indicate that algorithms can significantly reduce experimental trial-and-error, accelerate discovery processes, provide deeper insights into structure-property relationships nitride. The synergistic effect combining traditional approaches is highlighted, showcasing studies where driven models successfully predicted novel compositions enhanced functional Future directions this field are also proposed, emphasizing need high-quality datasets, advanced models, interdisciplinary collaborations fully realize materials next-generation technologies.

Language: Английский

Citations

1
Improvement of gas-sensing performance of TO8C monolayers as high-efficient room-temperature NO and NO2 gas sensors induced by electric field DOI Creative Commons

Guodong Li,

Wentao Guo,

Qihua Hou

et al.

Results in Physics, Journal Year: 2024, Volume and Issue: 61, P. 107770 - 107770

Published: May 17, 2024

The gas-sensing application potential of the TO8C monolayer for target gases (NO, NO2, CO, CO2, NH3, CH4, H2O, and H2) was systematically investigated via DFT calculations. Only NO NO2 adsorption can tune electronic properties monolayer. Since weak strength is unfavorable sensor device, E-field modulation applied. Except as enhancement into desired ranges −0.14 ∼ −0.21 V/Å (0.08 0.12 −0.26 −0.29 NO2) makes semiconducting transfer conducting properties, indicating sensitivity towards also effectively improved. However, adsorbed with other were hardly changed by above-mentioned E-fields. When applied E-fields in −0.12 −0.17 (or V/Å), maintained existence humidity, that determinate much favorable TO8C-based to detect without considering whether humidity exists. Our findings reveal monolayers are compelling feasible candidates resistance-type sensors at room temperature under modulation.

Language: Английский

Citations

4
The O-Defective g-ZnO Sensor for VOC Gases: The Adsorption–Desorption, Electronic, and Sensitivity Properties DOI
Yang Shen, Pei Yuan, Zhihao Yuan

et al.

Langmuir, Journal Year: 2024, Volume and Issue: 40(33), P. 17396 - 17404

Published: Aug. 7, 2024

Adsorption-desorption performance, electronic properties, and sensitivity of O-defective g-ZnO (ODZO) gas sensors for volatile organic compounds (VOCs) are calculated using density functional theory nonequilibrium Green's formalism. The VOCs CH

Language: Английский

Citations

4
Au-doped B2CN3 monolayer as a nitrogen dioxide remover and sulfur dioxide sensor DOI
A.M. Abdulwahab,

Zahraa A. Hanoon,

Pawan Sharma

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114070 - 114070

Published: Feb. 1, 2025

Citations

0
Highly enhanced cyanogen chloride and hydrogen cyanide sensing performance of BC4N monolayer with silicon-doped: A DFT approach DOI

Mohamed J. Saadh,

Khalid Salem, Anjan Kumar

et al.

Physica B Condensed Matter, Journal Year: 2025, Volume and Issue: unknown, P. 417248 - 417248

Published: April 1, 2025

Language: Английский

Citations

0
Exploring the adsorption behavior of O-containing VOCs in human breath on a B2N monolayer using DFT simulations DOI

Rezvan Rahimi,

Mohammad Solimannejad

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

The present study results may have significant implications for utilizing B 2 N nanosheets detecting O-containing VOCs in human breath, which could facilitate early disease diagnosis.

Language: Английский

Citations

3
A high selective and permeable C7N6 monolayer membrane for H2 purification: First-principles and molecular dynamics simulations DOI

Zhiyong Liu,

Qihua Hou,

Xueshi Wei

et al.

Surfaces and Interfaces, Journal Year: 2023, Volume and Issue: 44, P. 103764 - 103764

Published: Dec. 13, 2023

Language: Английский

Citations

8
Ag decoration as a strategy to enhance the methanol and ethanol sensing on the biphenylene sheet DOI
Nicolas F. Martins, José A.S. Laranjeira, Pablo A. Denis

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 51, P. 104744 - 104744

Published: July 17, 2024

Language: Английский

Citations

1
Unveiling the Reactivity of Oxygen and Ozone on C2N Monolayer DOI Creative Commons
Soumendra Kumar Das, Lokanath Patra, Prasanjit Samal

et al.

physica status solidi (RRL) - Rapid Research Letters, Journal Year: 2024, Volume and Issue: 18(12)

Published: Aug. 22, 2024

Understanding the interaction of various environmental oxidizing agents is important in determining physical and chemical properties 2D materials. Its impact holds great significance for practical application these materials nanoscale devices functioning under ambient conditions. This study delves into influence O 2 3 exposure on structural electronic characteristics C N monolayer, focusing kinetics adsorption dissociation reactions. Employing first‐principles density‐functional theory calculations alongside climbing image nudged elastic band calculations, it observed that monolayer exhibits resistance to ozonation, evidenced by energy barriers 0.56 eV. These processes are accompanied formation COC groups. Furthermore, mechanism involves charge transfers from molecules. Notably, dissociated configurations demonstrate higher bandgaps compared pristine attributed robust CO hybridization. findings suggest robustness monolayers against oxygen/ozone exposures, ensuring stability incorporating

Language: Английский

Citations

0