Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

The Adsorption Behavior of Gas Molecules on Co/N Co-Doped Graphene.

ABSTRACT: Herein, we have used density functional theory (DFT) to investigate the adsorption behavior of gas molecules on Co/N3 co-doped graphene (Co/N3-gra). We have investigated the geometric stability, electric properties, and magnetic properties comprehensively upon the interaction between Co/N3-gra and gas molecules. The binding energy of Co is -5.13 eV, which is big enough for application in gas adsorption. For the adsorption of C2H4, CO, NO2, and SO2 on Co/N-gra, the molecules may act as donors or acceptors of electrons, which can lead to charge transfer (range from 0.38 to 0.7 e) and eventually change the conductivity of Co/N-gra. The CO adsorbed Co/N3-gra complex exhibits a semiconductor property and the NO2/SO2 adsorption can regulate the magnetic properties of Co/N3-gra. Moreover, the Co/N3-gra system can be applied as a gas sensor of CO and SO2 with high stability. Thus, we assume that our results can pave the way for the further study of gas sensor and spintronic devices.

SUBMITTER: Xie T

PROVIDER: S-EPMC8704436 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

The Adsorption Behavior of Gas Molecules on Co/N Co-Doped Graphene.

Xie Tingyue T Wang Ping P Tian Cuifeng C Zhao Guozheng G Jia Jianfeng J Zhao Chenxu C Wu Haishun H

Molecules (Basel, Switzerland) 20211220 24

Herein, we have used density functional theory (DFT) to investigate the adsorption behavior of gas molecules on Co/N3 co-doped graphene (Co/N3-gra). We have investigated the geometric stability, electric properties, and magnetic properties comprehensively upon the interaction between Co/N3-gra and gas molecules. The binding energy of Co is -5.13 eV, which is big enough for application in gas adsorption. For the adsorption of C2H4, CO, NO<sub ...[more]

PMID: 34946782

Similar Datasets

The Adsorption Behavior of Gas Molecules on Mn/N- and Mn-Doped Graphene.

Project description:By using density functional theory (DFT), the adsorption behavior of gas molecules on defective graphene doped with manganese and nitrogen were investigated. The geometric structure, electronic structure, and magnetic properties of two substrates were calculated and the sensing mechanism was also analyzed. The results indicate that the MnSV-GP and MnN3-GP have stronger structural stability, in which Mn atoms and their coordination atoms will become the adsorption point for five gas molecules (CH2O, CO, N2O, SO2, and NH3), respectively. Moreover, at room temperature (298 K), the recovery time of the MnSV-GP sensor for N2O gas molecules is approximately 1.1 s. Therefore, it can be concluded that the MnSV-GP matrix as a magnetic gas sensor has a promising potential for detecting N2O. These results also provide a new pathway for the potential application of Mn-doped graphene in the field of gas sensors.

| S-EPMC11357153 | biostudies-literature

Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study.

Project description:Herein, the adsorption characteristics of graphene substrates modified through a combined single manganese atom with a vacancy or four nitrogen to CH2O, H2S and HCN, are thoroughly investigated via the density functional theory (DFT) method. The adsorption structural, electronic structures, magnetic properties and adsorption energies of the adsorption system have been completely analyzed. It is found that the adsorption activity of a single vacancy graphene-embedded Mn atom (MnSV-GN) is the largest in the three graphene supports. The adsorption energies have a good correlation with the integrated projected crystal overlap Hamilton population (-IpCOHP) and Fermi softness. The rising height of the Mn atom and Fermi softness could well describe the adsorption activity of the Mn-modified graphene catalyst. Moreover, the projected crystal overlap Hamilton population (-pCOHP) curves were studied and they can be used as the descriptors of the magnetic field. These results can provide guidance for the development and design of graphene-based single-atom catalysts, especially for the support effect.

| S-EPMC9000528 | biostudies-literature

Preparation of Activated Carbon Doped with Graphene Oxide Porous Materials and Their High Gas Adsorption Performance.

Project description:It is still a great challenge to develop a new porous carbon adsorbent with excellent separation performance and to recover low-concentration CH4 in coal mine gas. This work provides a new idea for the study of CH4 adsorption on activated carbon (AC) composites. Composite materials with microporous structures were prepared from coconut-shell activated carbon (CAC) doped with graphene oxide (GO) by a chemical activation process in this paper. The expansion and dissociation of GO at high temperatures indirectly improve the specific surface area (SSA) of the composite. The interlayer aggregation is reduced, the activation effect is improved, and a new low-cost adsorption material is prepared. The SSA of CAC-50 is more than 3000 m2·g-1. A high SSA and a narrow pore size distribution lead to a higher total adsorption capacity of CH4. The breakthrough test also confirmed that AC/GOs had a better adsorption capacity for CH4. The separation performance of the CH4/N2 mixture is not good at room temperature, which is due to the influence of a high SSA and average pore size. As a low-cost and rich material, CAC has a wide range of application prospects. The composite is a potential material for recovering low-concentration CH4 from the coal mine, which is worthy of attention. In the future, the selectivity of AC/GOs to CH4 can be increased by loading functional groups or modification.

| S-EPMC8340399 | biostudies-literature

DFT Study of Adsorption Behavior of Nitro Species on Carbon-Doped Boron Nitride Nanoribbons for Toxic Gas Sensing.

Project description:The modifications of the electronic properties on carbon-doped boron nitride nanoribbons (BNNRs) as a response to the adsorption of different nitro species were investigated in the framework of the density functional theory within the generalized gradient approximation. Calculations were performed using the SIESTA code. We found that the main response involved tuning the original magnetic behavior to a non-magnetic system when the molecule was chemisorbed on the carbon-doped BNNR. It was also revealed that some species could be dissociated through the adsorption process. Furthermore, the nitro species preferred to interact over nanosurfaces where dopants substituted the B sublattice of the carbon-doped BNNRs. Most importantly, the switch on the magnetic behavior offers the opportunity to apply these systems to fit novel technological applications.

| S-EPMC10143892 | biostudies-literature

2D Nitrogen-Doped Graphene Materials for Noble Gas Separation.

Project description:Noble gases, notably xenon, play a pivotal role in diverse high-tech applications. However, manufacturing xenon is an inherently challenging task, due to its unique properties and trace abundance in the Earth's atmosphere. Consequently, there is a pressing need for the development of efficient methods for the separation of noble gases. Using mild fluorographene chemistry, nitrogen-doped graphene (GNs) materials are synthesized with abundant aromatic regions and extensive nitrogen doping within the vacancies and holes of the aromatic lattice. Due to the organized interlayer "nanochannels", nitrogen functional groups, and defects within the two-dimensional (2D) structures, GNs exhibits effective selectivity for Xe over Kr at low pressure. This enhanced selectivity is attributed to the stronger binding affinity of Xe to GN compared to Kr. The adsorption is governed by London dispersion forces, as revealed by theoretical calculations using symmetry-adapted perturbation theory (SAPT). Investigation of other GNs differing in nitrogen content, surface area, and pore sizes underscores the significance of nitrogen functional groups, defects, and interlayer nanochannels over the surface area in achieving superior selectivity. This work offers a new perspective on the design and fabrication of functionalized graphene derivatives, exhibiting superior noble gas storage and separation activity exploitable in gas production technologies.

| S-EPMC11817904 | biostudies-literature

Ultrasensitive gas detection of large-area boron-doped graphene.

Project description:Heteroatom doping is an efficient way to modify the chemical and electronic properties of graphene. In particular, boron doping is expected to induce a p-type (boron)-conducting behavior to pristine (nondoped) graphene, which could lead to diverse applications. However, the experimental progress on atomic scale visualization and sensing properties of large-area boron-doped graphene (BG) sheets is still very scarce. This work describes the controlled growth of centimeter size, high-crystallinity BG sheets. Scanning tunneling microscopy and spectroscopy are used to visualize the atomic structure and the local density of states around boron dopants. It is confirmed that BG behaves as a p-type conductor and a unique croissant-like feature is frequently observed within the BG lattice, which is caused by the presence of boron-carbon trimers embedded within the hexagonal lattice. More interestingly, it is demonstrated for the first time that BG exhibits unique sensing capabilities when detecting toxic gases, such as NO2 and NH3, being able to detect extremely low concentrations (e.g., parts per trillion, parts per billion). This work envisions that other attractive applications could now be explored based on as-synthesized BG.

| S-EPMC4664358 | biostudies-literature

Adsorption of singlet and triplet oxygen on B-doped graphene: adsorption and electronic characteristics.

Project description:The density functional calculations of electronic and structural properties of the adsorption of dioxygen on boron-doped graphene surfaces are conducted using spin-polarized density functional theory methods, including van der Waals correction. The results show significant differences in the adsorption characteristics of singlet and triplet oxygen on boron-doped graphene surfaces. Both triplet and singlet show only weak attraction to intrinsic and singly doped graphene. The singlet oxygen adsorption on doped graphene shows fascinating features involving chemisorption with dioxetane ring formation with appreciable charge transfer. In contrast, the triplet oxygen is only weakly physisorbed on the boron-doped surfaces. Chemisorption of singlet oxygen occurs with noticeable charge transfer and leads to almost featureless band structures, while the triplet oxygen physisorption proceeds with a well-defined band structure. Chemisorption of the singlet oxygen is attributed to the enormous mixing of π* of dioxygen and the p-orbitals of dopant and carbon. Because of the difference in adsorption characteristics, chemically modified graphene can find use in detecting and trapping singlet oxygen, which has potential applications in photodynamic therapy.

| S-EPMC10334708 | biostudies-literature

One-step generation of S and N co-doped reduced graphene oxide for high-efficiency adsorption towards methylene blue.

Project description:S and N co-doped reduced graphene (S-N-rGO) nanohybrids were prepared by a one-step oil bath heating process using glutathione (GSH) as a green and mild co-reduction agent and a S and N source. It can be applied in the field of adsorption for the removal of methylene blue (MB) from aqueous solutions. The efficient adsorption rate of S-N-rGO hybrids for MB (50 mg L-1) was observed with the best even within 2'07'' from blue solutions into colorless (the mass ratio GO : GSH = 60 : 200). Under this mass ratio, the effects of initial solution pH, temperature, initial concentration and contact time on adsorption towards MB were explored systematically. The results indicated that the adsorption capacity at 275 K could reach up to 598.8 mg g-1, the adsorption behavior followed the pseudo-second-order kinetic model and the equilibrium adsorption data fitted the Langmuir isotherm well. Thermodynamic and kinetic analyses revealed that adsorption is an exothermic, spontaneous and physisorption process.

| S-EPMC9057235 | biostudies-literature

Pyridinic-N Coordination Effect on the Adsorption and Activation of CO2 by Single Vacancy Iron-Doped Graphene.

Project description:Graphene doped with different transition metals has been recently proposed to adsorb CO2 and help reduce the greenhouse effect. Iron-doped graphene is one of the most promising candidates for this task, but there is still a lack of full understanding of the adsorption mechanism. In this work, we analyze the electronic structure, geometry, and charge redistribution during adsorption of CO2 molecules by single vacancy iron-doped graphene by DFT calculations using the general gradient approximation of Perdew, Burke, and Ernzernhof functional (PBE) and the van der Waals density functional (vdW). To understand the impact of the pyridinic-N coordination of the iron atom, we gradually replaced the neighboring carbon atoms by nitrogen atoms. The analysis indicates that chemisorption and physisorption occur when the molecule is adsorbed in the side-on and end-on orientation, respectively. Adsorption is stronger when pyridinic-N coordination increases, and the vdW functional describes the chemical interactions and adsorption energy differently in relation to PBE without significant structural changes. The development of the chemical interactions with the change of coordination in the system is further investigated in this work with crystal overlap Hamilton population (COHP) analysis.

| S-EPMC10993407 | biostudies-literature

Computational Study on Metal-Ion-Decorated Prismane Molecules for Selective Adsorption of CO2 from Flue Gas Mixtures.

Project description:Selective adsorption of CO2 from flue gas is extremely significant because of its increasing concentration in air and its deleterious effect on the environment. In this work, we have explored metal-ion-bound prismane molecules for selective CO2 adsorption from the flue gas mixture. The Ca2+-bound prismane complex exhibits superior CO2 selectivity and adsorption capacity. The calculated binding energy and molecular electrostatic potential (MESP) analysis showed that the rectangular face of prismane binds strongly with metal ions as compared to its triangular face. The CBS-QB3 and density functional theory-based functional M06-2X/6-311+G(d) calculations show that the prismane molecule can bind to one Li+, K+, Mg2+, and Ca2+ ion with favorable binding energy. The metal-ion-bound prismane complexes have been examined for their CO2, N2, and CH4 adsorption capacity. Prismane-Ca2+ can bind with six CO2 molecules strongly with an average binding energy of -18.1 kcal/mole as compared to six N2 (-12.6) and five CH4 (-13.4) gas molecules. The gravimetric density calculated for the CO2-adsorbed prismane-Ca2+ complex has been found to be 69.1 wt %. The discrete hydrocarbon structure for selective separation of CO2 is rare in the literature and can have potential applications for cost-effective CO2 capture from the flue gas mixture.

| S-EPMC7726950 | 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