Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites.

ABSTRACT: Composite formation with graphene is an effective approach to increase the sensitivity of polythiophene (nPT) gas sensors. The interaction mechanism between gaseous analytes and graphene/nPT composite systems is still not clear, and density functional theory calculations are used to explore the interaction mechanism between graphene/nPT nanoribbon composites (with n = 3-9 thiophene units) and gaseous analytes CO, NH₃, SO₂, and NO₂. For the studied analytes, the interaction energy ranges from -44.28 kcal/mol for (C₅₄H₃₀-3PT)-NO₂ to -2.37 kcal/mol for (C₅₄H₃₀-3PT)-CO at the counterpoise-corrected ωB97M-V/def2-TZVPD level of theory. The sensing mechanism is further evaluated by geometric analysis, ultraviolet-visible spectroscopy, density of-states analysis, calculation of global reactivity indices, and both frontier and natural bond orbital analyses. The variation in the highest occupied molecular orbital/lowest unoccupied molecular orbital gap of the composite indicates the change in conductivity upon complexation with the analyte. Energy decomposition analysis reveals that dispersion and charge transfer make the largest contributions to the interaction energy. The graphene/oligothiophene composite is more sensitive toward these analytes than either component taken alone due to larger changes in the orbital gap. The computational framework established in the present work can be used to evaluate and design graphene/nPT nanoribbon composite materials for gas sensors.

SUBMITTER: Ashraf A

PROVIDER: S-EPMC8772315 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

High-Performance Graphene-Based Cementitious Composites.

Project description:This study reports on the development of a cementitious composite incorporating electrochemically exfoliated graphene (EEG). This hybrid functional material features significantly enhanced microstructure and mechanical properties, as well as unaffected workability; thus, it outperforms previously reported cementitious composites containing graphene derivatives. The manufacturing of the composite relies on a simple and efficient method that enables the uniform dispersion of EEG within cement matrix in the absence of surfactants. Different from graphene oxide, EEG is found to not agglomerate in cement alkaline environment, thereby not affecting the fluidity of cementitious composites. The addition of 0.05 wt% graphene content to ordinary Portland cement results in an increase up to 79%, 8%, and 9% for the tensile strength, compressive strength, and Young's modulus, respectively. Remarkably, it is found that the addition of EEG promotes the hydration reaction of both alite and belite, thus leading to the formation of a large fraction of 3CaO·2SiO2·3H2O (C-S-H) phase. These findings represent a major step forward toward the practical application of nanomaterials in civil engineering.

| S-EPMC6498302 | biostudies-literature

SnO2/Graphene Nanoplatelet Nanocomposites: Solid-State Method Synthesis With High Ethanol Gas-Sensing Performance.

Project description: Not available

| S-EPMC6095040 | biostudies-literature

Calcination Method Synthesis of SnO2/g-C3N4 Composites for a High-Performance Ethanol Gas Sensing Application.

Project description:The SnO₂/g-C₃N₄ composites were synthesized via a facile calcination method by using SnCl₄·5H₂O and urea as the precursor. The structure and morphology of the as-synthesized composites were characterized by the techniques of X-ray diffraction (XRD), the field-emission scanning electron microscopy and transmission electron microscopy (FESEM and TEM), energy dispersive spectrometry (EDS), thermal gravity and differential thermal analysis (TG-DTA), and N₂-sorption. The analysis results indicated that the as-synthesized samples possess the two dimensional structure. Additionally, the SnO₂ nanoparticles were highly dispersed on the surface of the g-C₃N₄ nanosheets. The gas-sensing performance of the as-synthesized composites for different gases was tested. Moreover, the composite with 7 wt % g-C₃N₄ content (SnO₂/g-C₃N₄-7) exhibits an admirable gas-sensing property to ethanol, which possesses a higher response and better selectivity than that of the pure SnO2-based sensor. The high surface area of the SnO2/g-C3N4 composite and the good electronic characteristics of the two dimensional graphitic carbon nitride are in favor of the elevated gas-sensing property.

| S-EPMC5449979 | biostudies-literature

Optimization of Printed Polyaniline Composites for Gas Sensing Applications.

Project description:Polyaniline (PANI) films are promising candidates for electronic nose-based IoT applications, but device performances are influenced by fabrication parameters and ambient conditions. Affinities of different PANI composites to analytes for gas sensing applications remain elusive. In this study, we investigate the material properties in detail for two different dopant systems: F4TCNQ and carbon black. Using a reproducibility-driven approach, we investigate different dopant concentrations in regard to their sensitivity and specificity towards five relevant markers for breath cancer diagnosis. We benchmark the system using ammonia measurements and evaluate limits of detection. Furthermore, we provide statistical analysis on reproducibility and pave the way towards machine learning discrimination via principal component analysis. The influence of relative humidity on sensor hysteresis is also investigated. We find that F4TCNQ-doped PANI films show improved reproducibility compared to carbon black-doped films. We establish and quantify a tradeoff between sensitivity, reproducibility, and environmental stability by the choice of dopant and concentrations ratios.

| S-EPMC9319473 | biostudies-literature

Functionalized Reduced Graphene Oxide Thin Films for Ultrahigh CO2 Gas Sensing Performance at Room Temperature.

Project description:The demand for carbon dioxide (CO2) gas detection is increasing nowadays. However, its fast detection at room temperature (RT) is a major challenge. Graphene is found to be the most promising sensing material for RT detection, owing to its high surface area and electrical conductivity. In this work, we report a highly edge functionalized chemically synthesized reduced graphene oxide (rGO) thin films to achieve fast sensing response for CO2 gas at room temperature. The high amount of edge functional groups is prominent for the sorption of CO2 molecules. Initially, rGO is synthesized by reduction of GO using ascorbic acid (AA) as a reducing agent. Three different concentrations of rGO are prepared using three AA concentrations (25, 50, and 100 mg) to optimize the material properties such as functional groups and conductivity. Thin films of three different AA reduced rGO suspensions (AArGO25, AArGO50, AArGO100) are developed and later analyzed using standard FTIR, XRD, Raman, XPS, TEM, SEM, and four-point probe measurement techniques. We find that the highest edge functionality is achieved by the AArGO25 sample with a conductivity of ~1389 S/cm. The functionalized AArGO25 gas sensor shows recordable high sensing properties (response and recovery time) with good repeatability for CO2 at room temperature at 500 ppm and 50 ppm. Short response and recovery time of ~26 s and ~10 s, respectively, are achieved for 500 ppm CO2 gas with the sensitivity of ~50 Hz/µg. We believe that a highly functionalized AArGO CO2 gas sensor could be applicable for enhanced oil recovery, industrial and domestic safety applications.

| S-EPMC7998141 | biostudies-literature

High performance graphene oxide based rubber composites.

Project description:In this paper, graphene oxide/styrene-butadiene rubber (GO/SBR) composites with complete exfoliation of GO sheets were prepared by aqueous-phase mixing of GO colloid with SBR latex and a small loading of butadiene-styrene-vinyl-pyridine rubber (VPR) latex, followed by their co-coagulation. During co-coagulation, VPR not only plays a key role in the prevention of aggregation of GO sheets but also acts as an interface-bridge between GO and SBR. The results demonstrated that the mechanical properties of the GO/SBR composite with 2.0 vol.% GO is comparable with those of the SBR composite reinforced with 13.1 vol.% of carbon black (CB), with a low mass density and a good gas barrier ability to boot. The present work also showed that GO-silica/SBR composite exhibited outstanding wear resistance and low-rolling resistance which make GO-silica/SBR very competitive for the green tire application, opening up enormous opportunities to prepare high performance rubber composites for future engineering applications.

| S-EPMC3752610 | biostudies-literature

Gas-Sensing Properties and Preparation of Waste Mask Fibers/ZnS Composites.

Project description:To realize the resource utilization of waste mask fibers (MF), a layer of ZnS nanoparticles was grown on MF by a one-step hydrothermal method, and a MF/ZnS sensor was successfully prepared. This is the first time that resource utilization of MF has been combined with the development of a high-performance gas sensor. The MF/ZnS sensor showed high sensitivity and recoverability to target vapors at room temperature. Compared with ZnS powder loaded on a ceramic substrate, the MF/ZnS composite responses to four analytes have been improved by 8.4~35.2 times. In addition, the time for the MF/ZnS sensor to complete one response-recovery cycle for all four analytes was less than 30 s. This should be attributed to the high gas permeability of the MF substrate, which made the ZnS particles loaded on the MF more fully exposed to contact with the target vapors. This work not only provides a simple and low-cost method to optimize the sensing performance of gas sensors but also provides a new way for the resource utilization of MF.Graphic abstractSupplementary informationThe online version contains supplementary material available at 10.1007/s11664-022-09644-1.

| S-EPMC9040696 | biostudies-literature

Thermally reduced kaolin-graphene oxide nanocomposites for gas sensing.

Project description:Highly sensitive graphene-based gas sensors can be made using large-area single layer graphene, but the cost of large-area pure graphene is high, making the simpler reduced graphene oxide (rGO) an attractive alternative. To use rGO for gas sensing, however, require a high active surface area and slightly different approach is needed. Here, we report on a simple method to produce kaolin-graphene oxide (GO) nanocomposites and an application of this nanocomposite as a gas sensor. The nanocomposite was made by binding the GO flakes to kaolin with the help of 3-Aminopropyltriethoxysilane (APTES). The GO flakes in the nanocomposite were contacting neighboring GO flakes as observed by electron microscopy. After thermal annealing, the nanocomposite become conductive as showed by sheet resistance measurements. Based on the conductance changes of the nanocomposite films, electrical gas sensing devices were made for detecting NH3 and HNO3. These devices had a higher sensitivity than thermally annealed multilayer GO films. This kaolin-GO nanocomposite might be useful in applications that require a low-cost material with large conductive surface area including the demonstrated gas sensors.

| S-EPMC5378989 | biostudies-literature

Multiple heteroatom substitution to graphene nanoribbon.

Project description:Substituting heteroatoms into nanostructured graphene elements, such as graphene nanoribbons, offers the possibility for atomic engineering of electronic properties. To characterize these substitutions, functionalized atomic force microscopy (AFM)-a tool to directly resolve chemical structures-is one of the most promising tools, yet the chemical analysis of heteroatoms has been rarely performed. We synthesized multiple heteroatom-substituted graphene nanoribbons and showed that AFM can directly resolve elemental differences and can be correlated to the van der Waals radii, as well as the modulated local electron density caused by the substitution. This elemental-sensitive measurement takes an important step in the analysis of functionalized two-dimensional carbon materials.

| S-EPMC5898832 | biostudies-literature

Theoretical Study on a Nitrogen-Doped Graphene Nanoribbon with Edge Defects as the Electrocatalyst for Oxygen Reduction Reaction.

Project description:Both theory and experiment show that sp2 carbon nanomaterials doped with N have great potential as high-efficiency catalysts for oxygen reduction reactions (ORR). At present, there are theoretical studies that believe that C-sites with positive charge or high-spin density values have higher adsorption capacity, but there are always some counter examples, such as the N-doped graphene nanoribbons with edge defects (ND-GNR) of this paper. In this study, the ORR mechanism of ND-GNR was studied by density functional theory (DFT) calculation, and then the carbon ring resonance energy was analyzed from the perspective of chemical graph theory to elucidate the cause and distribution of active sites in ND-GNR. Finally, it was found that the overpotential of the model can be adjusted by changing the width of the model or dopant atoms while still ensuring proper adsorption energy (between 0.5 and 2.0 eV). The minimum overpotential for these models is approximately 0.36 V. These findings could serve as guidelines for the construction of efficient ORR carbon nanomaterial catalysts.

| S-EPMC7081414 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data