ArticleRSC advances2024
Exploring the sensing potential of Fe-decorated h-BN toward harmful gases: a DFT study.
Article in RSC advances, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Drift-tolerant artificial olfaction via spatiotemporal encoding of gas diffusion for VOC discrimination.STAR protocols · 2026Article
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- Comparative investigation of uridine and Hachimoji RNA base interaction with single-walled carbon nanotube.Journal of molecular modeling · 2026Article
- Machine Learning Accelerated Global Search for Adsorption Geometries of Merocyanine Molecule on Hexagonal Boron Nitride.Journal of computational chemistry · 2026Article
- Adsorption of methylisocyanate and ethylisocyanate on a Co-decorated TiSRSC advances · 2026Article
- Enhancing gas sensing and optoelectronic properties of rutile TiORSC advances · 2026Article
- Electronic and Optical Sensitivity of Aluminum-Doped Boron Phosphide Monolayers for DNA Base Detection: A First-Principles Study.ACS omega · 2025Article
- Aluminum-derived nanotubes for lung cancer detection: a DFT inquisition.Scientific reports · 2025Article
- A DFT study for hydrogen storage application on pristine magnesium dicarbide (MgCRSC advances · 2025Article
- Impact of N-Doping on MoSeChemistryOpen · 2025Article
- Adsorption behavior of different cresols on bismuthene: a DFT study.RSC advances · 2024Article
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Authors and funding
7 authors.
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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. We studied pure and Fe-decorated hexagonal boron nitride (h-BN) gas sensor for monitoring of carbon-based gases using density functional theory (DFT). The calculations utilized the Generalized Gradient Approximation with the Perdew-Burke-Ernzerhof (GGA-PBE) exchange-correlation functional. The novelty of our study lies in the investigation of the adsorption of harmful gases such as carbonyl sulfide, carbinol, carbimide, and carbonyl fluoride on both pure and Fe-decorated h-BN. The deviation in structural, electronic, and adsorption properties of h-BN due to Fe decoration has been studied along with the sensing ability to design said material towards carbon monoxide (CO), carbon dioxide (CO
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