7 research outputs found
On the thickness of the double layer in ionic liquids
In this study, we examined the thickness of the electrical double layer (EDL)
in ionic liquids using density functional theory (DFT) calculations and
molecular dynamics (MD) simulations. We focused on the BF4- anion adsorption
from 1-ethyl-3-methylimidazolium tetrafluoroborate (EMImBF4) ionic liquid on
the Au(111) surface. At both DFT and MD levels, we evaluated the
capacitance-potential dependence for the Helmholtz model of the interface.
Using MD simulations, we also explored a more realistic, multilayer EDL model
accounting for the ion layering. Concurrent analysis of the DFT and MD results
provides a ground for thinking whether the electrical double layer in ionic
liquids is one- or multi-ionic-layer thick
Graphene–ionic liquid interfacial potential drop from density functional theory-based molecular dynamics simulations
Ionic liquids (ILs) are promising electrolytes for electrochemical applications due to their remarkable stability and high charge density. Molecular dynamics simulations are essential for a better understanding of the complex phenomena occurring at the electrode–IL interface. In this work, we have studied the interface between graphene and 1-ethyl-3-methyl-imidazolium tetrafluoroborate IL by density functional theory-based molecular dynamics (DFT-MD) simulations at variable surface charge densities. We have disassembled the electrical double layer potential drop into two main components: one involving atomic charges and the other dipoles. The former component arises due to the reorganization of ionic liquid and the latter due to the electronic polarization of the surface. It is related to concepts hotly debated in the literature, such as the Thomas–Fermi screening length, effective surface charge plane, and quantum capacitance
Colorimetric gas detection by the varying thickness of a thin film of ultrasmall PTSA-coated TiO2 nanoparticles on a Si substrate
Financial support from the Estonian Research Council (IUT2-25, PUT170, PUT1096, PUT748, PUTJD680), the Estonian Centre of Excellence in Research Projects “Advanced materials and high-technology devices for sustainable energetics, sensorics and nanoelectronics” TK141 (2014-2020.4.01.15-0011), “Emerging orders in quantum and nanomaterials” TK134 and the Development Fund of the University of Tartu, are all gratefully acknowledged.Colorimetric gas sensing is demonstrated by thin films based on ultrasmall TiO2 nanoparticles (NPs) on Si substrates. The NPs are bound into the film by p-toluenesulfonic acid (PTSA) and the film is made to absorb volatile organic compounds (VOCs). Since the color of the sensing element depends on the interference of reflected light from the surface of the film and from the film/silicon substrate interface, colorimetric detection is possible by the varying thickness of the NP-based film. Indeed, VOC absorption causes significant swelling of the film. Thus, the optical path length is increased, interference wavelengths are shifted and the refractive index of the film is decreased. This causes a change of color of the sensor element visible by the naked eye. The color response is rapid and changes reversibly within seconds of exposure. The sensing element is extremely simple and cheap, and can be fabricated by common coating processes.Eesti Teadusagentuur PUT748,IUT2-25,PUT170,PUT1096,PUTJD680; Estonian Centre of Excellence in Research Projects 2014-2020.4.01.15-0011,TK134,TK141; University of Tartu; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART
Density Functional Theory Study of Ionic Liquid Adsorption on Circumcoronene Shaped Graphene
Carbon
materials have a range of properties such as high electrical
conductivity, high specific surface area, and mechanical flexibility
are relevant for electrochemical applications. Carbon materials are
utilized in energy conversion-and-storage devices along with electrolytes
of complementary properties. In this work, we study the interaction
of highly concentrated electrolytes (ionic liquids) at a model carbon
surface (circumcoronene) using density functional theory methods.
Our results indicate the decisive role of the dispersion interactions
that noticeably strengthen the circumcoronene–ion interaction.
Also, we focus on the adsorption of halide anions as the electrolytes
containing these ions are promising for practical use in supercapacitors
and solar cells