Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

First-Principles Investigation of Adsorption and Diffusion of Ions on Pristine, Defective and B-doped Graphene.

ABSTRACT: We performed first-principles calculations to reveal the possibility of applying pristine, defective, and B-doped graphene in feasible negative electrode materials of ion batteries. It is found that the barriers for ions are too high to diffuse through the original graphene, however the reduced barriers are obtained by introducing defects (single vacancy, double vacancy, Stone-Wales defect) in the graphene. Among the three types of defects, the systems with a double vacancy could provide the lowest barriers of 1.49 and 6.08 eV for Li and Na, respectively. Furthermore, for all kinds of B-doped graphene with the vacancy, the systems with a double vacancy could also provide the lowest adsorption energies and diffusion barriers. Therefore, undoped and B-doped graphene with a double vacancy turn out to be the most promising candidates that can replace pristine graphene for anode materials in ion batteries.

SUBMITTER: Wan W

PROVIDER: S-EPMC5512904 | biostudies-other | 2015 Sep

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

First-Principles Investigation of Adsorption and Diffusion of Ions on Pristine, Defective and B-doped Graphene.

Wan Wei W Wang Haidong H

Materials (Basel, Switzerland) 20150915 9

We performed first-principles calculations to reveal the possibility of applying pristine, defective, and B-doped graphene in feasible negative electrode materials of ion batteries. It is found that the barriers for ions are too high to diffuse through the original graphene, however the reduced barriers are obtained by introducing defects (single vacancy, double vacancy, Stone-Wales defect) in the graphene. Among the three types of defects, the systems with a double vacancy could provide the low ...[more]

PMID: 28793558

Similar Datasets

First-principles study of sodium adsorption on defective graphene under propylene carbonate electrolyte conditions.

Project description:Hard carbon (HC) has been predominantly used as a typical anode material of sodium-ion batteries (SIBs) but its sodiation mechanism has been debated. In this work, we investigate the adsorption of Na atoms on defective graphene under propylene carbonate (PC) and water solvent as well as vacuum conditions to clarify the sodiation mechanism of HC. Within the joint density functional theory framework, we use the nonlinear polarizable continuum model for PC and the charge-asymmetric nonlocally-determined local electric solvation model for water. Our calculations reveal that the centre of each point defect such as mono-vacancy (MV), di-vacancy (DV) and Stone-Wales is a preferable adsorption site and the electrolyte enhances the Na adsorption through implicit interaction. Furthermore, we calculate the formation energies of multiple Na atom arrangements on the defective graphene and estimate the electrode potential versus Na/Na+, verifying that the multiple Na adsorption on the MV and DV defective graphene under the PC electrolyte conditions is related to the slope region of the discharge curve in HC. This reveals new prospects for optimizing anodes and electrolytes for high performance SIBs.

| S-EPMC9926951 | biostudies-literature

First-principles investigation of adsorption behaviors of small molecules on penta-graphene.

Project description:The gas-adsorption behaviors of small molecules CO, H2O, H2S, NH3, SO2, and NO on pristine penta-graphene (PG) were investigated using first-principles calculations to explore their potential for use as advanced gas-sensing materials. Results show that, except for CO, H2O, H2S, NH3, and SO2 are physically adsorbed on the surface of penta-graphene with considerable adsorption energy and moderate charge transfer, while NO is prone to be chemically adsorbed on the surface of penta-graphene. Moreover, the electronic properties of PG can be effectively modified after H2O, H2S, NH3, SO2, and NO are adsorbed, and penta-graphene has potential for using in gas sensors via the charge-transfer mechanism.

| S-EPMC6120855 | biostudies-other

Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS<sub>2</sub>: A First-Principles Calculation.

Project description:Based on the first principles of density functional theory, the adsorption behavior of H2CO on original monolayer MoS2 and Zn doped monolayer MoS2 was studied. The results show that the adsorption of H2CO on the original monolayer MoS2 is very weak, and the electronic structure of the substrate changes little after adsorption. A new kind of surface single cluster catalyst was formed after Zn doped monolayer MoS2, where the ZnMo3 small clusters made the surface have high selectivity. The adsorption behavior of H2CO on Zn doped monolayer MoS2 can be divided into two situations. When the H-end of H2CO molecule in the adsorption structure is downward, the adsorption energy is only 0.11 and 0.15 eV and the electronic structure of adsorbed substrate changes smaller. When the O-end of H2CO molecule is downward, the interaction between H2CO and the doped MoS2 is strong leading to the chemical adsorption with the adsorption energy of 0.80 and 0.98 eV. For the O-end-down structure, the adsorption obviously introduces new impurity states into the band gap or results in the redistribution of the original impurity states. All of these may lead to the change of the chemical properties of the doped MoS2 monolayer, which can be used to detect the adsorbed H2CO molecules. The results show that the introduction of appropriate dopant may be a feasible method to improve the performance of MoS2 gas sensor.

| S-EPMC8085485 | 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

CO oxidization catalyzed by B, N, and their co-doped fullerenes: a first-principles investigation.

Project description:Using the elastic band method based on first-principles calculations, we have carefully studied the catalytic properties of B, N, and their co-doped fullerenes. During oxidization of CO, both C59B and C59N can be oxidized to form durable oxide catalysts for successive CO oxidizations, the rate determining steps of which have 0.59 and 0.80 eV barriers, respectively. In CO-rich conditions, the C59N may remain in the entire reaction cycle with a 0.44 eV rate determining barrier. Both BN-pair doped fullerene and B-rich B3N doped fullerene can also be oxidized during the process of catalyzing CO oxidizations, and the oxides can then be repeatedly used as catalysts in successive CO oxidizations with rate determining barriers of approximately 0.42 eV. The central B in the N-rich C56BN3 is protected by its surrounding N atoms against oxidization to remain as a durable catalyst, the rate determining barrier of which is 0.63 eV for catalyzing CO oxidization. These results for the B and N doped fullerenes, and especially for the B-N co-doped fullerenes, could help in the design of high-performance non-metal catalysts, calling for further detailed experimental investigations.

| S-EPMC9066515 | biostudies-literature

Atomistic Simulations of Dopamine Diffusion Dynamics on a Pristine Graphene Surface.

Project description:Carbon microelectrodes enable in vivo detection of neurotransmitters, and new electrodes aim to optimize the carbon surface. However, atomistic detail on the diffusion and orientation of neurotransmitters near these surfaces is lacking. Here, we employ molecular dynamics simulations to investigate the surface diffusion of dopamine (DA), its oxidation product dopamine-o-quinone (DOQ), and their protonated forms on the pristine basal plane of flat graphene. We find that all DA species rapidly adsorb to the surface and remain adsorbed, even without a holding potential or graphene surface defects. We also find that the diffusivities of the adsorbed and the fully solvated DA are similar and that the protonated species diffuse more slowly on the surface than their corresponding neutral forms, while the oxidized species diffuse more rapidly. Structurally, we find that the underlying graphene lattice has little influence over the molecular adsorbate's lateral position, and the vertical placement of the amine group on dopamine is highly dependent upon its charge. Finally, we find that solvation has a large effect on surface diffusivities. These first results from molecular dynamics simulations of dopamine at the aqueous-graphene interface show that dopamine diffuses rapidly on the surface, even without an applied potential, and provide a basis for future simulations of neurotransmitter structure and dynamics on advanced carbon materials electrodes.

| S-EPMC9933135 | biostudies-literature

First-Principles Study of 3d Transition-Metal-Atom Adsorption onto Graphene Embedded with the Extended Line Defect.

Project description:A type of line defect (LD) composed of alternate squares and octagons (4-8) as the basic unit is currently an experimentally available topological defect in the graphene lattice, which brings some interesting modifications to the magnetic and electronic properties of graphene. The transitional-metal (TM) atoms adsorb on graphene with a line defect (4-8), and they show interesting and attractive structural, magnetic, and electronic properties. For different TMs such as Fe, Co, Mn, Ni, and V, the complex systems show different magnetic and electronic properties. The TM atoms can spontaneously adsorb at quadrangular sites, forming a metallic atomic chain along LD on graphene. The most stable configuration is the hollow site of a regular tangle. The TMs (TM = Co, Fe, Mn, Ni, V) tend to form extended metal lines, showing a ferromagnetic (FM) ground state. For the Co, Fe, and V atoms, the system is half-metal. The spin-α electron is insulating, while the spin-β electron is conductive. For the Mn and Ni atoms, Mn-LD and Ni-LD present a spin-polarized metal; for the Fe atom, Fe-LD shows a semimetal with Dirac cones. For Fe and V atoms, both Fe-LD and V-LD show spin-polarized half-metallic properties. And its spin-α electron is conducting, while the spin-β electron is insulating. Different TMs adsorbing on a graphene nanoribbon forming the same stable configurations of metal lines show different electronic properties. The adsorption of TMs induces magnetism and spin polarization. These metal lines have potential applications in spintronic devices and work as a quasi-one-dimensional metallic wire, which may form building blocks for atomic-scale electrons with well-controlled contacts at the atomic level.

| S-EPMC7097999 | biostudies-literature

Luminescence Temperature Sensing and First Principles Calculation of Photoelectric Properties in C12A7 Co-Doped Eu<sup>3+</sup> Ions.

Project description:Developing high-resolution, high-accuracy fluorescent thermometers is challenging. In this study, the optical properties and thermal sensing of Yb-, Tm-, and Eu-co-doped C12A7 (C12A7:Yb/Eu/Tm), with flower-like structure upconversion microparticles, were studied. Eu3+ doping induced an approximately 6-fold change in the upconversion luminescence (UCL) output in comparison with C12A7:Yb/Tm microparticles. The maximum relative temperature sensitivity (S) of C12A7:Yb/Eu/Tm reached 3.0% K-1, representing an approximately 5-fold difference compared with the value of C12A7:Yb/Tm. In particular, the multicolor upconversion emission of C12A7:Yb/Eu/Tm can easily change from blue to white UCL with increasing temperature. Moreover, the band structure, total density, and optical coefficient of C12A7:Yb/Eu/Tm were investigated via density functional theory. The total density of O atoms increased in comparison with the total density of pure C12A7, indicating that substitution of Ca2+ by Yb/Eu/Tm produced positive vacancies on the cage structure. The optical coefficient of C12A7 was improved by the Yb/Eu/Tm dopant. The thermally regulated multicolor characteristics and thermally coupled energy levels of Tm3+ provide "dual adjustment temperature sensing", which is a promising strategy for realizing accurate and effective temperature sensors.

| S-EPMC10157859 | biostudies-literature

A First Principles study on Boron-doped Graphene decorated by Ni-Ti-Mg atoms for Enhanced Hydrogen Storage Performance.

Project description:We proposed a new solid state material for hydrogen storage, which consists of a combination of both transition and alkaline earth metal atoms decorating a boron-doped graphene surface. Hydrogen adsorption and desorption on this material was investigated using density functional theory calculations. We find that the diffusion barriers for H atom migration and desorption energies are lower than for the previously designed mediums and the proposed medium can reach the gravimetric capacity of ~6.5 wt % hydrogen, which is much higher than the DOE target for the year 2015. Molecular Dynamics simulations show that metal atoms are stably adsorbed on the B doped graphene surface without clustering, which will enhance the hydrogen storage capacity.

| S-EPMC4649468 | biostudies-literature

Adsorption of Favipiravir on pristine graphene nanosheets as a drug delivery system: a DFT study.

Project description:The efficiency of pristine graphene (GN) in the delivery process of the Favipiravir (FPV) anti-COVID-19 drug was herein revealed within the FPV⋯GN complexes in perpendicular and parallel configurations in terms of the density functional theory (DFT) method. Adsorption energy findings unveiled that the parallel configuration of FPV⋯GN complexes showed higher desirability than the perpendicular one, giving adsorption energy up to -15.95 kcal mol-1. This favorability could be interpreted as a consequence of the contribution of π-π stacking to the overall strength of the adsorption process in the parallel configuration. Frontier molecular orbitals (FMO) findings demonstrated the ability of the GN nanosheet to adsorb the FPV drug by the alteration in the EHOMO, ELUMO, and Egap values before and after the adsorption process. Based on Bader charge results, the FPV drug and GN sheet exhibited electron-donating and -accepting characters, respectively, which was confirmed by the negative sign of the computed charge transfer (Qt) values. The FPV(R)⋯T@GN complex showed the most desirable Qt value of -0.0377e, which was in synoptic with the adsorption energy pattern. Electronic properties of GN were also altered after the adsorption of the FPV drug in both configurations, with more observable changes in the parallel one. Interestingly, the Dirac point of the GN sheet coincided with the Fermi level after the adsorption process, indicating that the adsorption process unaffected the presence of the Dirac point. The occurrence of the adsorption process was also noticed by the existence of new bands and peaks in the band structure and DOS plots, respectively. Short recovery time rendered the GN nanosheet an efficient FPV drug delivery system. The obtained findings provide new insight into the biomedical applications of the GN sheet as a promising drug delivery system.

| S-EPMC10253565 | 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