ArticleScientific reports2025
Unveiling the gas-sensing potential of methylene-bridged [6]cycloparaphenylene nanobelt: a DFT perspective.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The rapid expansion of industrialization has led to the release of numerous toxic gases into the atmosphere, posing significant environmental and health risks even at low concentrations. This has created an urgent need for novel carbon-based nanostructures capable of detecting gases selectively and efficiently. In this study, we systematically investigate the adsorption behavior and sensing performance of the methylene-bridged [6]cycloparaphenylene ([6]MCPP) nanobelt for detecting hazardous gases, including hydrogen sulfide (H₂S), carbon monoxide (CO), ammonia (NH₃), ozone (O₃), sulfur dioxide (SO₂), and nitrogen dioxide (NO₂), using density functional theory (DFT)-based electronic structure analysis. The [6]MCPP nanobelt demonstrated excellent structural robustness, with a cohesive energy of − 301.22 kcal/mol, confirming its intrinsic stability for gas-sensing applications. Among the gases examined, NO₂ exhibited the most pronounced interaction-induced electronic modulation, reflected by a 67.17% reduction in the HOMO–LUMO energy gap (from 2.62 to 0.84 eV) and a sharp rise in electrical conductivity (up to 239 S/m). Its rapid recovery time of 978 µs (9.78 × 10⁻⁴ s) at 298 K suggests both high sensitivity and excellent reusability. Although SO₂ showed the strongest adsorption energy (-20.8 kcal/mol), the moderate binding strength of -12.33 kcal/mol for NO₂, combined with its large band gap variation and short recovery time, highlights an optimal balance between selectivity and reversibility. Density of states (DOS) analysis revealed significant redistribution of electronic states near the Fermi level, confirming enhanced charge transfer upon gas adsorption. Additionally, quantum theory of atoms in molecules (QTAIM), electron localization function (ELF), and non-covalent interaction (NCI) analyses identified van der Waals forces as the dominant stabilizing interactions, with notably strong attractive regions for [6]MCPP@O₃, [6]MCPP@SO₂, and [6]MCPP@NO₂ complexes. These findings not only establish [6]MCPP as a stable and reusable nanobelt sensor but also reveal its superior selectivity and sensitivity toward NO₂, positioning it as a next-generation candidate for efficient environmental monitoring applications.
Indexed as
Identifiers
What Socratic holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.